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 3jtl_1_S 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 THLDVLYR 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 0.000 176.603 176.600 0.005 0.000 0.988 4 K CA 0.000 56.289 56.287 0.004 0.000 0.838 4 K CB 0.000 32.502 32.500 0.003 0.000 1.064 5 R N 1.577 122.080 120.500 0.004 0.000 2.075 5 R HA 0.112 4.452 4.340 -0.000 0.000 0.226 5 R C 1.670 177.975 176.300 0.007 0.000 1.114 5 R CA 1.477 57.580 56.100 0.006 0.000 0.972 5 R CB -0.207 30.095 30.300 0.004 0.000 0.869 5 R HN 0.673 nan 8.270 nan 0.000 0.437 6 A N 1.296 124.119 122.820 0.004 0.000 1.933 6 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 6 A C 2.320 179.909 177.584 0.008 0.000 1.175 6 A CA 1.707 53.747 52.037 0.004 0.000 0.628 6 A CB -0.617 18.382 19.000 -0.001 0.000 0.814 6 A HN 0.393 nan 8.150 nan 0.000 0.444 7 A N -0.471 122.354 122.820 0.008 0.000 1.969 7 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 7 A C 2.153 179.746 177.584 0.016 0.000 1.169 7 A CA 1.357 53.400 52.037 0.011 0.000 0.635 7 A CB -0.488 18.517 19.000 0.009 0.000 0.810 7 A HN 0.469 nan 8.150 nan 0.000 0.445 8 L N -0.534 120.698 121.223 0.015 0.000 2.005 8 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 8 L C 2.502 179.386 176.870 0.024 0.000 1.072 8 L CA 1.343 56.195 54.840 0.019 0.000 0.744 8 L CB -0.439 41.630 42.059 0.017 0.000 0.895 8 L HN 0.375 nan 8.230 nan 0.000 0.433 9 I N -0.655 119.928 120.570 0.022 0.000 2.163 9 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 9 I C 2.664 178.800 176.117 0.032 0.000 1.085 9 I CA 1.208 62.523 61.300 0.026 0.000 1.347 9 I CB -0.255 37.758 38.000 0.022 0.000 1.044 9 I HN 0.347 nan 8.210 nan 0.000 0.408 10 Q N 1.356 121.172 119.800 0.027 0.000 2.096 10 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 10 Q C 1.893 177.914 176.000 0.036 0.000 0.982 10 Q CA 1.850 57.671 55.803 0.029 0.000 0.850 10 Q CB -0.231 28.520 28.738 0.021 0.000 0.901 10 Q HN 0.398 nan 8.270 nan 0.000 0.422 11 N N -0.244 118.477 118.700 0.034 0.000 2.166 11 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 11 N C 1.653 177.200 175.510 0.062 0.000 1.019 11 N CA 0.973 54.047 53.050 0.040 0.000 0.856 11 N CB -0.324 38.183 38.487 0.034 0.000 0.993 11 N HN 0.283 nan 8.380 nan 0.000 0.426 12 L N 0.878 122.141 121.223 0.066 0.000 2.012 12 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 12 L C 2.307 179.250 176.870 0.121 0.000 1.073 12 L CA 1.321 56.217 54.840 0.093 0.000 0.748 12 L CB -0.099 41.996 42.059 0.060 0.000 0.891 12 L HN 0.198 nan 8.230 nan 0.000 0.431 13 R N -0.735 119.818 120.500 0.088 0.000 2.161 13 R HA -0.078 4.262 4.340 -0.000 0.000 0.213 13 R C 1.649 178.001 176.300 0.088 0.000 1.055 13 R CA 0.853 57.009 56.100 0.094 0.000 0.996 13 R CB -0.274 30.067 30.300 0.067 0.000 0.901 13 R HN 0.371 nan 8.270 nan 0.000 0.456 14 D N 0.737 121.175 120.400 0.063 0.000 2.144 14 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 14 D C 1.869 178.181 176.300 0.020 0.000 0.978 14 D CA 1.666 55.688 54.000 0.037 0.000 0.833 14 D CB -0.047 40.767 40.800 0.024 0.000 0.961 14 D HN 0.195 nan 8.370 nan 0.000 0.470 15 S N -1.291 114.432 115.700 0.039 0.000 2.527 15 S HA -0.066 4.404 4.470 -0.000 0.000 0.222 15 S C 0.389 174.873 174.600 -0.194 0.000 0.985 15 S CA 0.061 58.233 58.200 -0.047 0.000 0.921 15 S CB -0.158 63.052 63.200 0.018 0.000 0.772 15 S HN 0.175 nan 8.310 nan 0.000 0.529 16 Y N 2.657 122.962 120.300 0.008 0.000 2.628 16 Y HA 0.382 4.932 4.550 -0.000 0.000 0.354 16 Y C 0.665 176.575 175.900 0.017 0.000 1.061 16 Y CA -0.873 57.231 58.100 0.007 0.000 1.251 16 Y CB 0.842 39.306 38.460 0.007 0.000 1.098 16 Y HN 0.263 nan 8.280 nan 0.000 0.626 17 T N -3.229 111.375 114.554 0.084 0.000 2.852 17 T HA 0.147 4.497 4.350 -0.000 0.000 0.281 17 T C 1.164 175.920 174.700 0.093 0.000 0.993 17 T CA -0.526 61.620 62.100 0.077 0.000 0.933 17 T CB 1.239 70.127 68.868 0.035 0.000 1.187 17 T HN 0.443 nan 8.240 nan 0.000 0.559 18 E N 0.076 120.332 120.200 0.093 0.000 2.268 18 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 18 E C 1.867 178.513 176.600 0.078 0.000 0.995 18 E CA 1.320 57.788 56.400 0.115 0.000 0.836 18 E CB -0.621 29.144 29.700 0.108 0.000 0.763 18 E HN 0.837 nan 8.360 nan 0.000 0.491 19 T N -0.688 113.889 114.554 0.037 0.000 2.985 19 T HA -0.008 4.341 4.350 -0.000 0.000 0.266 19 T C 2.070 176.784 174.700 0.025 0.000 1.076 19 T CA 0.879 63.008 62.100 0.049 0.000 1.135 19 T CB -0.053 68.825 68.868 0.017 0.000 0.890 19 T HN 0.000 nan 8.240 nan 0.000 0.480 20 S N 2.409 118.109 115.700 -0.000 0.000 2.368 20 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 20 S C 2.531 177.088 174.600 -0.072 0.000 1.030 20 S CA 1.541 59.716 58.200 -0.040 0.000 0.999 20 S CB -0.440 62.749 63.200 -0.018 0.000 0.844 20 S HN 0.790 nan 8.310 nan 0.000 0.459 21 S N 0.944 116.622 115.700 -0.037 0.000 2.425 21 S HA 0.071 4.541 4.470 -0.000 0.000 0.225 21 S C 1.604 176.000 174.600 -0.339 0.000 1.024 21 S CA 0.275 58.370 58.200 -0.175 0.000 0.951 21 S CB -0.625 62.556 63.200 -0.032 0.000 0.796 21 S HN 0.425 nan 8.310 nan 0.000 0.498 22 F N 3.350 123.131 119.950 -0.283 0.000 2.186 22 F HA 0.186 4.713 4.527 -0.000 0.000 0.299 22 F C 2.485 178.107 175.800 -0.297 0.000 1.090 22 F CA 0.377 58.199 58.000 -0.298 0.000 1.307 22 F CB -0.989 37.894 39.000 -0.195 0.000 1.019 22 F HN 0.260 nan 8.300 nan 0.000 0.489 23 A N 0.101 122.736 122.820 -0.308 0.000 1.892 23 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 23 A C 2.351 179.669 177.584 -0.442 0.000 1.188 23 A CA 2.451 54.279 52.037 -0.348 0.000 0.631 23 A CB -1.488 17.395 19.000 -0.195 0.000 0.822 23 A HN 0.268 nan 8.150 nan 0.000 0.447 24 V N 0.429 120.048 119.914 -0.490 0.000 2.332 24 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 24 V C 2.406 177.965 176.094 -0.891 0.000 1.055 24 V CA 1.820 63.707 62.300 -0.688 0.000 1.038 24 V CB -0.664 30.677 31.823 -0.804 0.000 0.651 24 V HN 0.539 nan 8.190 nan 0.000 0.450 25 I N -0.033 120.043 120.570 -0.822 0.000 2.394 25 I HA -0.157 4.013 4.170 -0.000 0.000 0.251 25 I C 2.498 178.359 176.117 -0.427 0.000 1.136 25 I CA 1.432 62.352 61.300 -0.633 0.000 1.425 25 I CB -0.980 36.687 38.000 -0.556 0.000 1.079 25 I HN 0.497 nan 8.210 nan 0.000 0.425 26 E N 0.462 120.314 120.200 -0.580 0.000 2.106 26 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 26 E C 1.977 178.451 176.600 -0.209 0.000 0.984 26 E CA 1.033 57.179 56.400 -0.424 0.000 0.806 26 E CB -0.009 29.382 29.700 -0.516 0.000 0.750 26 E HN 0.336 nan 8.360 nan 0.000 0.458 27 E N 0.612 120.691 120.200 -0.202 0.000 2.077 27 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 27 E C 1.562 178.237 176.600 0.124 0.000 0.989 27 E CA 1.221 57.590 56.400 -0.051 0.000 0.800 27 E CB -0.274 29.388 29.700 -0.062 0.000 0.746 27 E HN 0.256 nan 8.360 nan 0.000 0.452 28 W N 0.636 121.854 121.300 -0.137 0.000 2.363 28 W HA 0.050 4.710 4.660 0.000 0.000 0.296 28 W C 2.428 178.897 176.519 -0.083 0.000 1.212 28 W CA 1.300 58.583 57.345 -0.104 0.000 1.260 28 W CB -1.223 28.172 29.460 -0.109 0.000 1.131 28 W HN 0.276 nan 8.180 nan 0.000 0.530 29 A N -0.533 122.362 122.820 0.125 0.000 1.968 29 A HA 0.205 4.525 4.320 -0.000 0.000 0.217 29 A C 2.062 179.664 177.584 0.030 0.000 1.169 29 A CA 2.104 54.176 52.037 0.058 0.000 0.638 29 A CB -0.722 18.291 19.000 0.022 0.000 0.812 29 A HN 0.099 nan 8.150 nan 0.000 0.446 30 A N -0.900 121.930 122.820 0.017 0.000 2.179 30 A HA 0.452 4.772 4.320 -0.000 0.000 0.224 30 A C 2.319 179.909 177.584 0.011 0.000 1.759 30 A CA 1.090 53.130 52.037 0.005 0.000 0.688 30 A CB -1.353 17.639 19.000 -0.014 0.000 1.342 30 A HN 0.596 nan 8.150 nan 0.000 0.543 31 G N -0.792 108.016 108.800 0.014 0.000 2.433 31 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 31 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 31 G C 1.525 176.434 174.900 0.014 0.000 1.186 31 G CA 1.894 47.002 45.100 0.014 0.000 0.779 31 G HN 0.442 nan 8.290 nan 0.000 0.543 32 T N 1.348 115.921 114.554 0.032 0.000 2.708 32 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 32 T C 2.415 177.084 174.700 -0.051 0.000 1.037 32 T CA 0.893 62.983 62.100 -0.017 0.000 1.146 32 T CB -0.227 68.606 68.868 -0.059 0.000 0.865 32 T HN 0.110 nan 8.240 nan 0.000 0.435 33 L N 0.551 121.752 121.223 -0.036 0.000 2.201 33 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 33 L C 2.844 179.701 176.870 -0.022 0.000 1.105 33 L CA 1.131 55.947 54.840 -0.040 0.000 0.775 33 L CB -0.362 41.684 42.059 -0.021 0.000 0.913 33 L HN 0.315 nan 8.230 nan 0.000 0.440 34 Q N -0.242 119.552 119.800 -0.011 0.000 2.062 34 Q HA -0.233 4.107 4.340 -0.000 0.000 0.196 34 Q C 2.071 178.068 176.000 -0.004 0.000 0.967 34 Q CA 1.302 57.102 55.803 -0.005 0.000 0.832 34 Q CB 0.183 28.921 28.738 -0.001 0.000 0.899 34 Q HN 0.278 nan 8.270 nan 0.000 0.442 35 E N 0.726 120.923 120.200 -0.006 0.000 2.153 35 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 35 E C 1.605 178.208 176.600 0.005 0.000 0.988 35 E CA 1.244 57.643 56.400 -0.001 0.000 0.811 35 E CB -0.264 29.433 29.700 -0.004 0.000 0.746 35 E HN 0.454 nan 8.360 nan 0.000 0.466 36 I N 0.456 121.022 120.570 -0.007 0.000 2.179 36 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 36 I C 2.609 178.733 176.117 0.011 0.000 1.088 36 I CA 1.570 62.875 61.300 0.009 0.000 1.357 36 I CB -0.315 37.674 38.000 -0.019 0.000 1.051 36 I HN 0.243 nan 8.210 nan 0.000 0.409 37 E N 0.904 121.103 120.200 -0.002 0.000 2.110 37 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 37 E C 2.258 178.858 176.600 0.001 0.000 0.988 37 E CA 1.237 57.635 56.400 -0.004 0.000 0.804 37 E CB -0.165 29.531 29.700 -0.006 0.000 0.745 37 E HN 0.537 nan 8.360 nan 0.000 0.458 38 G N 1.194 109.997 108.800 0.005 0.000 2.418 38 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 38 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 38 G C 1.571 176.478 174.900 0.012 0.000 1.158 38 G CA 0.750 45.855 45.100 0.008 0.000 0.771 38 G HN 0.227 nan 8.290 nan 0.000 0.545 39 I N 1.424 122.008 120.570 0.023 0.000 2.226 39 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 39 I C 3.267 179.385 176.117 0.001 0.000 1.100 39 I CA 0.963 62.282 61.300 0.032 0.000 1.374 39 I CB -0.156 37.896 38.000 0.087 0.000 1.057 39 I HN 0.241 nan 8.210 nan 0.000 0.413 40 A N 0.759 123.574 122.820 -0.009 0.000 1.933 40 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 40 A C 2.282 179.849 177.584 -0.028 0.000 1.175 40 A CA 1.742 53.758 52.037 -0.034 0.000 0.628 40 A CB -0.383 18.598 19.000 -0.031 0.000 0.814 40 A HN 0.344 nan 8.150 nan 0.000 0.444 41 K N -0.361 120.031 120.400 -0.013 0.000 2.116 41 K HA 0.147 4.467 4.320 -0.000 0.000 0.203 41 K C 2.295 178.895 176.600 -0.001 0.000 1.052 41 K CA 0.878 57.161 56.287 -0.007 0.000 0.952 41 K CB -0.285 32.214 32.500 -0.001 0.000 0.729 41 K HN 0.395 nan 8.250 nan 0.000 0.446 42 A N 1.638 124.458 122.820 0.002 0.000 1.908 42 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 42 A C 2.384 179.970 177.584 0.004 0.000 1.181 42 A CA 2.045 54.086 52.037 0.006 0.000 0.627 42 A CB -0.827 18.179 19.000 0.010 0.000 0.818 42 A HN 0.327 nan 8.150 nan 0.000 0.445 43 A N -0.513 122.300 122.820 -0.012 0.000 1.969 43 A HA 0.249 4.569 4.320 -0.000 0.000 0.218 43 A C 2.427 180.012 177.584 0.001 0.000 1.169 43 A CA 1.835 53.860 52.037 -0.021 0.000 0.635 43 A CB -0.793 18.167 19.000 -0.067 0.000 0.810 43 A HN 1.018 nan 8.150 nan 0.000 0.445 44 A N -0.786 122.029 122.820 -0.008 0.000 1.968 44 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 44 A C 2.020 179.640 177.584 0.060 0.000 1.169 44 A CA 1.427 53.470 52.037 0.010 0.000 0.638 44 A CB -0.354 18.636 19.000 -0.016 0.000 0.812 44 A HN 0.551 nan 8.150 nan 0.000 0.446 45 E N -0.006 120.217 120.200 0.039 0.000 2.107 45 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 45 E C 2.172 178.803 176.600 0.051 0.000 0.982 45 E CA 0.920 57.344 56.400 0.041 0.000 0.809 45 E CB -0.138 29.577 29.700 0.025 0.000 0.756 45 E HN 0.526 nan 8.360 nan 0.000 0.459 46 A N 0.663 123.514 122.820 0.053 0.000 1.969 46 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 46 A C 2.039 179.672 177.584 0.082 0.000 1.169 46 A CA 1.303 53.373 52.037 0.055 0.000 0.635 46 A CB -0.762 18.263 19.000 0.040 0.000 0.810 46 A HN 0.395 nan 8.150 nan 0.000 0.445 47 H N -0.223 118.846 119.070 -0.000 0.000 2.387 47 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 47 H C 2.264 177.596 175.328 0.007 0.000 1.090 47 H CA 1.588 57.636 56.048 0.000 0.000 1.332 47 H CB -0.204 29.549 29.762 -0.015 0.000 1.386 47 H HN 0.448 nan 8.280 nan 0.000 0.516 48 G N 0.416 109.252 108.800 0.060 0.000 2.433 48 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.216 48 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.216 48 G C 1.940 176.827 174.900 -0.021 0.000 1.186 48 G CA 1.019 46.126 45.100 0.011 0.000 0.779 48 G HN 0.327 nan 8.290 nan 0.000 0.543 49 V N 1.209 121.126 119.914 0.005 0.000 2.278 49 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 49 V C 2.825 178.928 176.094 0.014 0.000 1.062 49 V CA 1.991 64.299 62.300 0.015 0.000 1.038 49 V CB -0.377 31.464 31.823 0.030 0.000 0.646 49 V HN 0.423 nan 8.190 nan 0.000 0.447 50 I N -0.639 119.927 120.570 -0.007 0.000 2.439 50 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 50 I C 2.670 178.737 176.117 -0.083 0.000 1.139 50 I CA 1.412 62.713 61.300 0.001 0.000 1.438 50 I CB -0.450 37.535 38.000 -0.026 0.000 1.085 50 I HN 0.227 nan 8.210 nan 0.000 0.427 51 R N 1.248 121.643 120.500 -0.175 0.000 2.120 51 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 51 R C 1.709 177.968 176.300 -0.068 0.000 1.123 51 R CA 1.719 57.718 56.100 -0.168 0.000 0.975 51 R CB -0.122 30.059 30.300 -0.198 0.000 0.866 51 R HN 0.340 nan 8.270 nan 0.000 0.446 52 N N 0.087 118.769 118.700 -0.031 0.000 2.376 52 N HA -0.015 4.725 4.740 -0.000 0.000 0.177 52 N C -0.108 175.421 175.510 0.033 0.000 1.024 52 N CA 0.590 53.641 53.050 0.001 0.000 0.893 52 N CB 0.206 38.696 38.487 0.006 0.000 0.980 52 N HN 0.029 nan 8.380 nan 0.000 0.439 53 S N 0.299 116.043 115.700 0.073 0.000 2.548 53 S HA 0.226 4.696 4.470 -0.000 0.000 0.277 53 S C 0.251 174.960 174.600 0.182 0.000 1.315 53 S CA -0.260 58.026 58.200 0.143 0.000 1.050 53 S CB 1.034 64.393 63.200 0.265 0.000 0.918 53 S HN 0.093 nan 8.310 nan 0.000 0.497 54 T N 3.331 117.975 114.554 0.150 0.000 2.845 54 T HA 0.358 4.708 4.350 -0.000 0.000 0.288 54 T C -0.835 174.012 174.700 0.244 0.000 0.980 54 T CA -0.120 62.076 62.100 0.160 0.000 1.071 54 T CB 0.166 69.082 68.868 0.080 0.000 0.941 54 T HN 0.400 nan 8.240 nan 0.000 0.487 55 Y N 1.178 121.477 120.300 -0.002 0.000 2.342 55 Y HA 0.631 5.180 4.550 -0.000 0.000 0.334 55 Y C 0.729 176.629 175.900 0.000 0.000 1.067 55 Y CA -0.673 57.428 58.100 0.001 0.000 1.128 55 Y CB 1.738 40.200 38.460 0.004 0.000 1.200 55 Y HN 0.855 nan 8.280 nan 0.000 0.464 56 G N 2.135 110.959 108.800 0.039 0.000 2.730 56 G HA2 0.318 4.278 3.960 -0.000 0.000 0.289 56 G HA3 0.318 4.278 3.960 -0.000 0.000 0.289 56 G C 0.256 175.153 174.900 -0.005 0.000 1.341 56 G CA -0.893 44.221 45.100 0.024 0.000 0.932 56 G HN 0.612 nan 8.290 nan 0.000 0.481 57 R N -0.384 120.118 120.500 0.003 0.000 2.174 57 R HA -0.255 4.085 4.340 -0.000 0.000 0.253 57 R C 2.816 179.097 176.300 -0.031 0.000 1.165 57 R CA 1.801 57.897 56.100 -0.006 0.000 0.984 57 R CB -0.398 29.900 30.300 -0.004 0.000 0.873 57 R HN 0.586 nan 8.270 nan 0.000 0.456 58 A N 0.721 123.513 122.820 -0.047 0.000 1.940 58 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 58 A C 1.983 179.507 177.584 -0.100 0.000 1.190 58 A CA 1.799 53.796 52.037 -0.067 0.000 0.647 58 A CB -0.404 18.552 19.000 -0.074 0.000 0.821 58 A HN 0.289 nan 8.150 nan 0.000 0.457 59 Q N -1.071 118.637 119.800 -0.153 0.000 2.311 59 Q HA 0.259 4.599 4.340 -0.000 0.000 0.203 59 Q C 1.955 177.894 176.000 -0.101 0.000 0.954 59 Q CA 1.117 56.783 55.803 -0.229 0.000 0.885 59 Q CB -0.412 27.982 28.738 -0.573 0.000 0.963 59 Q HN 0.662 nan 8.270 nan 0.000 0.471 60 A N 0.068 122.862 122.820 -0.044 0.000 2.238 60 A HA -0.017 4.303 4.320 -0.000 0.000 0.208 60 A C 1.104 178.672 177.584 -0.027 0.000 1.177 60 A CA 0.424 52.452 52.037 -0.015 0.000 0.804 60 A CB 0.013 19.014 19.000 0.003 0.000 0.823 60 A HN 0.255 nan 8.150 nan 0.000 0.482 61 E N -0.622 119.556 120.200 -0.037 0.000 2.476 61 E HA 0.122 4.471 4.350 -0.000 0.000 0.196 61 E C -0.296 176.284 176.600 -0.032 0.000 1.029 61 E CA 0.017 56.397 56.400 -0.032 0.000 0.896 61 E CB 0.433 30.115 29.700 -0.031 0.000 1.012 61 E HN 0.076 nan 8.360 nan 0.000 0.475 62 K N 0.629 121.008 120.400 -0.036 0.000 2.565 62 K HA 0.288 4.608 4.320 -0.000 0.000 0.251 62 K C -1.353 175.239 176.600 -0.014 0.000 0.956 62 K CA -0.415 55.856 56.287 -0.027 0.000 0.809 62 K CB 2.103 34.583 32.500 -0.034 0.000 1.267 62 K HN -0.180 nan 8.250 nan 0.000 0.438 63 S N 4.269 119.970 115.700 0.001 0.000 2.474 63 S HA 0.323 4.793 4.470 -0.000 0.000 0.276 63 S C -2.388 172.249 174.600 0.063 0.000 1.227 63 S CA -1.038 57.182 58.200 0.033 0.000 1.050 63 S CB 0.591 63.809 63.200 0.029 0.000 0.939 63 S HN 0.249 nan 8.310 nan 0.000 0.490 64 P HA 0.144 nan 4.420 nan 0.000 0.264 64 P C 0.273 177.618 177.300 0.075 0.000 1.229 64 P CA -0.006 63.144 63.100 0.083 0.000 0.780 64 P CB 0.379 32.153 31.700 0.123 0.000 0.808 65 E N 2.094 122.321 120.200 0.046 0.000 2.418 65 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 65 E C 1.638 178.256 176.600 0.030 0.000 1.026 65 E CA 0.640 57.063 56.400 0.038 0.000 0.862 65 E CB 0.081 29.796 29.700 0.026 0.000 0.799 65 E HN 0.479 nan 8.360 nan 0.000 0.518 66 Q N -0.152 119.666 119.800 0.029 0.000 2.079 66 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 66 Q C 2.020 178.024 176.000 0.006 0.000 0.974 66 Q CA 0.952 56.767 55.803 0.020 0.000 0.840 66 Q CB 0.154 28.907 28.738 0.025 0.000 0.898 66 Q HN 0.360 nan 8.270 nan 0.000 0.430 67 L N 0.107 121.328 121.223 -0.004 0.000 2.044 67 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 67 L C 2.455 179.254 176.870 -0.118 0.000 1.075 67 L CA 0.703 55.492 54.840 -0.084 0.000 0.747 67 L CB -0.672 41.296 42.059 -0.152 0.000 0.903 67 L HN 0.274 nan 8.230 nan 0.000 0.435 68 L N 0.402 121.600 121.223 -0.042 0.000 2.089 68 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 68 L C 2.631 179.506 176.870 0.008 0.000 1.079 68 L CA 1.699 56.542 54.840 0.006 0.000 0.758 68 L CB -0.928 41.169 42.059 0.065 0.000 0.891 68 L HN 0.316 nan 8.230 nan 0.000 0.433 69 G N -1.100 107.705 108.800 0.009 0.000 2.414 69 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 69 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 69 G C 1.569 176.481 174.900 0.020 0.000 1.188 69 G CA 0.863 45.974 45.100 0.018 0.000 0.783 69 G HN 0.190 nan 8.290 nan 0.000 0.537 70 V N 1.086 121.003 119.914 0.005 0.000 2.252 70 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 70 V C 2.976 179.093 176.094 0.039 0.000 1.056 70 V CA 1.849 64.156 62.300 0.012 0.000 1.022 70 V CB -0.605 31.209 31.823 -0.015 0.000 0.641 70 V HN 0.341 nan 8.190 nan 0.000 0.445 71 L N -0.527 120.701 121.223 0.008 0.000 2.042 71 L HA -0.264 4.075 4.340 -0.000 0.000 0.210 71 L C 2.655 179.594 176.870 0.116 0.000 1.076 71 L CA 2.023 56.896 54.840 0.056 0.000 0.749 71 L CB -0.572 41.474 42.059 -0.021 0.000 0.893 71 L HN 0.372 nan 8.230 nan 0.000 0.432 72 Q N 0.210 120.055 119.800 0.076 0.000 2.119 72 Q HA -0.219 4.121 4.340 -0.000 0.000 0.201 72 Q C 2.232 178.278 176.000 0.078 0.000 0.972 72 Q CA 1.461 57.309 55.803 0.076 0.000 0.847 72 Q CB -0.119 28.652 28.738 0.055 0.000 0.903 72 Q HN 0.230 nan 8.270 nan 0.000 0.433 73 R N -1.284 119.264 120.500 0.081 0.000 2.096 73 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 73 R C 1.984 178.342 176.300 0.098 0.000 1.127 73 R CA 1.510 57.656 56.100 0.076 0.000 0.968 73 R CB -0.369 29.972 30.300 0.067 0.000 0.861 73 R HN 0.443 nan 8.270 nan 0.000 0.440 74 Y N 0.995 121.299 120.300 0.006 0.000 2.220 74 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 74 Y C 2.353 178.258 175.900 0.009 0.000 1.129 74 Y CA 1.929 60.029 58.100 -0.000 0.000 1.161 74 Y CB -0.338 38.119 38.460 -0.005 0.000 0.997 74 Y HN 0.134 nan 8.280 nan 0.000 0.522 75 Q N 0.052 119.842 119.800 -0.017 0.000 2.135 75 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 75 Q C 1.462 177.420 176.000 -0.070 0.000 0.981 75 Q CA 2.113 57.861 55.803 -0.091 0.000 0.856 75 Q CB -0.139 28.623 28.738 0.039 0.000 0.902 75 Q HN 0.472 nan 8.270 nan 0.000 0.425 76 D N 0.330 120.725 120.400 -0.007 0.000 2.117 76 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 76 D C 1.862 178.157 176.300 -0.008 0.000 0.982 76 D CA 0.773 54.798 54.000 0.041 0.000 0.828 76 D CB -0.210 40.617 40.800 0.045 0.000 0.967 76 D HN 0.247 nan 8.370 nan 0.000 0.464 77 L N 0.627 121.801 121.223 -0.081 0.000 1.976 77 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 77 L C 2.256 179.030 176.870 -0.161 0.000 1.071 77 L CA 1.665 56.434 54.840 -0.118 0.000 0.746 77 L CB -0.581 41.398 42.059 -0.133 0.000 0.890 77 L HN 0.050 nan 8.230 nan 0.000 0.432 78 C N -0.403 118.714 119.300 -0.305 0.000 2.398 78 C HA -0.262 4.198 4.460 -0.000 0.000 0.279 78 C C 2.689 177.659 174.990 -0.034 0.000 1.250 78 C CA 1.300 60.165 59.018 -0.256 0.000 1.786 78 C CB -1.824 25.665 27.740 -0.419 0.000 2.018 78 C HN 0.719 nan 8.230 nan 0.000 0.494 79 H N 1.014 120.022 119.070 -0.103 0.000 2.326 79 H HA -0.112 4.444 4.556 0.000 0.000 0.301 79 H C 1.880 177.242 175.328 0.057 0.000 1.081 79 H CA 1.554 57.590 56.048 -0.019 0.000 1.334 79 H CB -0.075 29.675 29.762 -0.021 0.000 1.385 79 H HN 0.460 nan 8.280 nan 0.000 0.504 80 N N 0.524 119.174 118.700 -0.085 0.000 2.270 80 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 80 N C 2.099 177.648 175.510 0.064 0.000 1.016 80 N CA 0.899 53.886 53.050 -0.105 0.000 0.870 80 N CB -0.219 38.216 38.487 -0.086 0.000 0.979 80 N HN 0.208 nan 8.380 nan 0.000 0.431 81 V N 0.770 120.721 119.914 0.062 0.000 2.427 81 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 81 V C 2.038 178.248 176.094 0.192 0.000 1.051 81 V CA 1.161 63.514 62.300 0.088 0.000 1.048 81 V CB -0.673 31.052 31.823 -0.165 0.000 0.666 81 V HN 0.223 nan 8.190 nan 0.000 0.456 82 Y N 0.249 120.579 120.300 0.049 0.000 2.114 82 Y HA -0.312 4.238 4.550 0.000 0.000 0.284 82 Y C 2.645 178.612 175.900 0.111 0.000 1.143 82 Y CA 2.239 60.387 58.100 0.080 0.000 1.135 82 Y CB -0.530 37.974 38.460 0.072 0.000 0.980 82 Y HN 0.222 nan 8.280 nan 0.000 0.499 83 C N 0.374 119.865 119.300 0.319 0.000 2.411 83 C HA -0.205 4.255 4.460 -0.000 0.000 0.279 83 C C 2.566 177.612 174.990 0.093 0.000 1.288 83 C CA 1.520 60.658 59.018 0.200 0.000 1.764 83 C CB -1.128 26.694 27.740 0.138 0.000 1.974 83 C HN 0.655 nan 8.230 nan 0.000 0.498 84 Q N 0.309 120.184 119.800 0.125 0.000 2.123 84 Q HA 0.020 4.360 4.340 -0.000 0.000 0.196 84 Q C 2.568 178.581 176.000 0.022 0.000 0.958 84 Q CA 1.285 57.132 55.803 0.073 0.000 0.841 84 Q CB -0.358 28.483 28.738 0.173 0.000 0.915 84 Q HN 0.666 nan 8.270 nan 0.000 0.455 85 A N 1.546 124.486 122.820 0.199 0.000 1.927 85 A HA -0.267 4.052 4.320 -0.000 0.000 0.220 85 A C 1.924 179.479 177.584 -0.048 0.000 1.185 85 A CA 1.649 53.763 52.037 0.129 0.000 0.639 85 A CB -0.444 18.628 19.000 0.119 0.000 0.820 85 A HN 0.235 nan 8.150 nan 0.000 0.451 86 E N -0.830 119.304 120.200 -0.110 0.000 2.204 86 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 86 E C 2.105 178.661 176.600 -0.073 0.000 0.989 86 E CA 1.377 57.701 56.400 -0.127 0.000 0.824 86 E CB -0.546 29.068 29.700 -0.143 0.000 0.756 86 E HN 0.627 nan 8.360 nan 0.000 0.477 87 T N 1.678 116.213 114.554 -0.031 0.000 2.708 87 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 87 T C 2.088 176.775 174.700 -0.021 0.000 1.037 87 T CA 0.876 62.989 62.100 0.022 0.000 1.146 87 T CB -0.151 68.740 68.868 0.039 0.000 0.865 87 T HN 0.122 nan 8.240 nan 0.000 0.435 88 I N 0.794 121.310 120.570 -0.089 0.000 2.127 88 I HA -0.207 3.963 4.170 -0.000 0.000 0.241 88 I C 2.862 178.972 176.117 -0.011 0.000 1.075 88 I CA 1.425 62.679 61.300 -0.076 0.000 1.334 88 I CB -0.515 37.391 38.000 -0.156 0.000 1.040 88 I HN 0.163 nan 8.210 nan 0.000 0.405 89 R N 0.784 121.267 120.500 -0.029 0.000 2.103 89 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 89 R C 2.224 178.495 176.300 -0.050 0.000 1.142 89 R CA 2.276 58.362 56.100 -0.024 0.000 0.960 89 R CB -0.415 29.858 30.300 -0.045 0.000 0.858 89 R HN 0.308 nan 8.270 nan 0.000 0.439 90 T N 0.591 115.081 114.554 -0.107 0.000 2.708 90 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 90 T C 1.875 176.507 174.700 -0.114 0.000 1.037 90 T CA 1.490 63.473 62.100 -0.196 0.000 1.146 90 T CB -0.192 68.383 68.868 -0.489 0.000 0.865 90 T HN 0.058 nan 8.240 nan 0.000 0.435 91 V N 1.330 121.231 119.914 -0.021 0.000 2.287 91 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 91 V C 2.347 178.475 176.094 0.058 0.000 1.053 91 V CA 1.648 63.990 62.300 0.070 0.000 1.027 91 V CB -0.593 31.309 31.823 0.131 0.000 0.646 91 V HN 0.483 nan 8.190 nan 0.000 0.447 92 I N 0.208 120.808 120.570 0.051 0.000 2.163 92 I HA -0.203 3.967 4.170 -0.000 0.000 0.240 92 I C 2.677 178.795 176.117 0.001 0.000 1.081 92 I CA 1.510 62.831 61.300 0.034 0.000 1.353 92 I CB -0.685 37.337 38.000 0.038 0.000 1.054 92 I HN 0.268 nan 8.210 nan 0.000 0.407 93 A N 1.419 124.234 122.820 -0.009 0.000 1.940 93 A HA -0.185 4.134 4.320 -0.000 0.000 0.219 93 A C 2.243 179.820 177.584 -0.011 0.000 1.176 93 A CA 1.847 53.877 52.037 -0.012 0.000 0.631 93 A CB -1.025 17.964 19.000 -0.018 0.000 0.814 93 A HN 0.650 nan 8.150 nan 0.000 0.446 94 I N -4.516 116.044 120.570 -0.016 0.000 3.564 94 I HA 0.097 4.267 4.170 -0.000 0.000 0.294 94 I C 1.333 177.458 176.117 0.013 0.000 1.289 94 I CA 0.667 61.965 61.300 -0.004 0.000 1.325 94 I CB -0.093 37.902 38.000 -0.008 0.000 1.039 94 I HN 0.119 nan 8.210 nan 0.000 0.474 95 R N 0.767 121.272 120.500 0.009 0.000 2.508 95 R HA 0.452 4.792 4.340 -0.000 0.000 0.300 95 R C 0.178 176.470 176.300 -0.012 0.000 0.970 95 R CA -0.362 55.744 56.100 0.010 0.000 1.102 95 R CB 0.689 31.000 30.300 0.019 0.000 1.246 95 R HN 0.297 nan 8.270 nan 0.000 0.539 96 I N 4.732 125.289 120.570 -0.023 0.000 2.581 96 I HA 0.016 4.186 4.170 -0.000 0.000 0.285 96 I C -1.537 174.577 176.117 -0.004 0.000 1.129 96 I CA -1.201 60.074 61.300 -0.041 0.000 1.397 96 I CB 0.329 38.310 38.000 -0.032 0.000 1.399 96 I HN -0.093 nan 8.210 nan 0.000 0.537 97 P HA 0.128 nan 4.420 nan 0.000 0.293 97 P C -0.404 176.918 177.300 0.036 0.000 1.304 97 P CA -0.685 62.425 63.100 0.017 0.000 0.767 97 P CB 0.476 32.181 31.700 0.008 0.000 1.247 98 E N -0.309 119.918 120.200 0.045 0.000 2.653 98 E HA -0.183 4.167 4.350 -0.000 0.000 0.264 98 E C -0.264 176.383 176.600 0.079 0.000 0.949 98 E CA 0.308 56.746 56.400 0.064 0.000 0.953 98 E CB -0.058 29.672 29.700 0.050 0.000 0.925 98 E HN 0.400 nan 8.360 nan 0.000 0.475 99 H N 3.768 122.853 119.070 0.025 0.000 2.848 99 H HA 0.216 4.771 4.556 -0.000 0.000 0.317 99 H C -0.666 174.676 175.328 0.023 0.000 1.046 99 H CA 0.448 56.513 56.048 0.029 0.000 1.470 99 H CB 0.438 30.219 29.762 0.031 0.000 1.483 99 H HN 0.339 nan 8.280 nan 0.000 0.548 100 K N 3.028 123.255 120.400 -0.288 0.000 2.509 100 K HA 0.165 4.485 4.320 -0.000 0.000 0.266 100 K C -0.362 176.120 176.600 -0.197 0.000 0.987 100 K CA -0.980 55.235 56.287 -0.121 0.000 0.868 100 K CB 1.654 34.115 32.500 -0.064 0.000 1.421 100 K HN 0.548 nan 8.250 nan 0.000 0.444 101 E N 2.017 122.177 120.200 -0.067 0.000 2.370 101 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 101 E C -0.547 176.028 176.600 -0.041 0.000 1.057 101 E CA 0.202 56.572 56.400 -0.050 0.000 1.011 101 E CB 0.081 29.784 29.700 0.004 0.000 1.132 101 E HN 0.602 nan 8.360 nan 0.000 0.450 102 E N -1.392 118.776 120.200 -0.054 0.000 2.447 102 E HA 0.256 4.606 4.350 -0.000 0.000 0.279 102 E C -0.674 175.899 176.600 -0.044 0.000 1.053 102 E CA -0.772 55.606 56.400 -0.035 0.000 0.840 102 E CB 0.540 30.229 29.700 -0.017 0.000 1.409 102 E HN -0.220 nan 8.360 nan 0.000 0.461 103 D N -0.223 120.156 120.400 -0.035 0.000 2.860 103 D HA -0.165 4.475 4.640 -0.000 0.000 0.229 103 D C -0.325 175.941 176.300 -0.057 0.000 1.169 103 D CA 0.938 54.912 54.000 -0.044 0.000 0.737 103 D CB -1.150 39.626 40.800 -0.040 0.000 1.080 103 D HN 0.508 nan 8.370 nan 0.000 0.424 104 N N -0.072 118.595 118.700 -0.054 0.000 2.313 104 N HA 0.096 4.836 4.740 -0.000 0.000 0.207 104 N C 1.846 177.329 175.510 -0.045 0.000 1.141 104 N CA -0.157 52.859 53.050 -0.056 0.000 0.830 104 N CB 0.073 38.528 38.487 -0.054 0.000 1.008 104 N HN 0.439 nan 8.380 nan 0.000 0.481 105 L N -0.257 120.937 121.223 -0.049 0.000 2.127 105 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 105 L C 2.287 179.121 176.870 -0.060 0.000 1.089 105 L CA 1.378 56.189 54.840 -0.047 0.000 0.757 105 L CB -0.448 41.580 42.059 -0.051 0.000 0.899 105 L HN 0.219 nan 8.230 nan 0.000 0.434 106 G N -0.924 107.830 108.800 -0.077 0.000 2.411 106 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.213 106 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.213 106 G C 1.575 176.416 174.900 -0.097 0.000 1.166 106 G CA 0.433 45.477 45.100 -0.093 0.000 0.802 106 G HN 0.134 nan 8.290 nan 0.000 0.533 107 V N 1.775 121.630 119.914 -0.099 0.000 2.453 107 V HA -0.194 3.926 4.120 -0.000 0.000 0.252 107 V C 3.287 179.310 176.094 -0.119 0.000 1.068 107 V CA 2.029 64.245 62.300 -0.141 0.000 1.070 107 V CB -0.718 31.042 31.823 -0.106 0.000 0.664 107 V HN 0.460 nan 8.190 nan 0.000 0.461 108 A N -0.498 122.304 122.820 -0.029 0.000 1.930 108 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 108 A C 2.377 179.967 177.584 0.010 0.000 1.175 108 A CA 1.799 53.853 52.037 0.030 0.000 0.627 108 A CB -0.524 18.490 19.000 0.023 0.000 0.815 108 A HN 0.345 nan 8.150 nan 0.000 0.443 109 V N 0.036 119.931 119.914 -0.032 0.000 2.343 109 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 109 V C 2.645 178.718 176.094 -0.034 0.000 1.051 109 V CA 2.255 64.536 62.300 -0.033 0.000 1.036 109 V CB -0.901 30.886 31.823 -0.061 0.000 0.654 109 V HN 0.641 nan 8.190 nan 0.000 0.451 110 Q N -0.927 118.822 119.800 -0.085 0.000 2.030 110 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 110 Q C 2.345 178.302 176.000 -0.072 0.000 0.986 110 Q CA 1.845 57.580 55.803 -0.112 0.000 0.843 110 Q CB -0.310 28.302 28.738 -0.210 0.000 0.904 110 Q HN 0.676 nan 8.270 nan 0.000 0.420 111 H N -0.123 118.954 119.070 0.012 0.000 2.421 111 H HA -0.046 4.510 4.556 -0.000 0.000 0.298 111 H C 1.987 177.328 175.328 0.022 0.000 1.087 111 H CA 1.331 57.390 56.048 0.018 0.000 1.330 111 H CB -0.233 29.538 29.762 0.015 0.000 1.388 111 H HN 0.341 nan 8.280 nan 0.000 0.526 112 A N 0.426 123.319 122.820 0.121 0.000 1.873 112 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 112 A C 2.816 180.445 177.584 0.076 0.000 1.186 112 A CA 1.654 53.740 52.037 0.082 0.000 0.616 112 A CB -0.759 18.274 19.000 0.054 0.000 0.823 112 A HN 0.226 nan 8.150 nan 0.000 0.442 113 V N 0.042 119.998 119.914 0.069 0.000 2.548 113 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 113 V C 2.490 178.638 176.094 0.090 0.000 1.055 113 V CA 1.472 63.822 62.300 0.083 0.000 1.065 113 V CB -0.651 31.226 31.823 0.090 0.000 0.681 113 V HN 0.531 nan 8.190 nan 0.000 0.462 114 L N 0.357 121.631 121.223 0.085 0.000 2.083 114 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 114 L C 2.570 179.489 176.870 0.081 0.000 1.083 114 L CA 2.046 56.937 54.840 0.084 0.000 0.752 114 L CB -0.558 41.560 42.059 0.098 0.000 0.899 114 L HN 0.395 nan 8.230 nan 0.000 0.433 115 K N 0.939 121.391 120.400 0.086 0.000 2.097 115 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 115 K C 2.091 178.727 176.600 0.061 0.000 1.050 115 K CA 1.398 57.727 56.287 0.070 0.000 0.938 115 K CB -0.142 32.398 32.500 0.067 0.000 0.718 115 K HN 0.285 nan 8.250 nan 0.000 0.442 116 I N 0.614 121.225 120.570 0.068 0.000 2.439 116 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 116 I C 1.792 177.948 176.117 0.066 0.000 1.139 116 I CA 0.837 62.176 61.300 0.065 0.000 1.438 116 I CB 0.120 38.163 38.000 0.072 0.000 1.085 116 I HN 0.214 nan 8.210 nan 0.000 0.427 117 I N 0.763 121.378 120.570 0.075 0.000 2.439 117 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 117 I C 1.788 177.927 176.117 0.037 0.000 1.139 117 I CA 1.012 62.352 61.300 0.068 0.000 1.438 117 I CB -0.594 37.449 38.000 0.072 0.000 1.085 117 I HN 0.220 nan 8.210 nan 0.000 0.427 118 D N 0.830 121.253 120.400 0.038 0.000 2.149 118 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 118 D C 2.131 178.454 176.300 0.039 0.000 0.990 118 D CA 1.021 55.041 54.000 0.034 0.000 0.839 118 D CB -0.180 40.644 40.800 0.041 0.000 0.948 118 D HN 0.260 nan 8.370 nan 0.000 0.460 119 E N 0.010 120.233 120.200 0.039 0.000 2.072 119 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 119 E C 2.100 178.714 176.600 0.023 0.000 0.985 119 E CA 0.280 56.702 56.400 0.036 0.000 0.801 119 E CB -0.173 29.550 29.700 0.037 0.000 0.750 119 E HN 0.173 nan 8.360 nan 0.000 0.452 120 L N 1.792 123.021 121.223 0.010 0.000 1.970 120 L HA -0.205 4.134 4.340 -0.000 0.000 0.212 120 L C 1.970 178.844 176.870 0.006 0.000 1.071 120 L CA 1.979 56.808 54.840 -0.020 0.000 0.751 120 L CB -0.523 41.524 42.059 -0.020 0.000 0.889 120 L HN 0.053 nan 8.230 nan 0.000 0.432 121 E N -0.539 119.679 120.200 0.030 0.000 2.015 121 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 121 E C 2.287 178.968 176.600 0.135 0.000 0.991 121 E CA 1.665 58.123 56.400 0.095 0.000 0.802 121 E CB -0.223 29.479 29.700 0.002 0.000 0.759 121 E HN 0.531 nan 8.360 nan 0.000 0.447 122 I N 0.860 121.490 120.570 0.100 0.000 2.202 122 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 122 I C 2.370 178.527 176.117 0.067 0.000 1.091 122 I CA 1.235 62.592 61.300 0.095 0.000 1.368 122 I CB -0.003 38.045 38.000 0.079 0.000 1.058 122 I HN 0.009 nan 8.210 nan 0.000 0.410 123 K N -0.602 119.832 120.400 0.057 0.000 2.172 123 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 123 K C 2.137 178.774 176.600 0.062 0.000 1.040 123 K CA 1.046 57.368 56.287 0.058 0.000 0.974 123 K CB -0.139 32.399 32.500 0.063 0.000 0.857 123 K HN 0.145 nan 8.250 nan 0.000 0.464 124 T N 2.474 117.053 114.554 0.042 0.000 2.701 124 T HA -0.021 4.329 4.350 -0.000 0.000 0.263 124 T C 1.818 176.533 174.700 0.025 0.000 1.040 124 T CA 1.046 63.158 62.100 0.021 0.000 1.147 124 T CB -0.094 68.706 68.868 -0.113 0.000 0.865 124 T HN 0.056 nan 8.240 nan 0.000 0.426 125 L N 0.632 121.858 121.223 0.005 0.000 2.554 125 L HA 0.235 4.575 4.340 -0.000 0.000 0.226 125 L C 1.588 178.427 176.870 -0.052 0.000 1.137 125 L CA 0.033 54.862 54.840 -0.020 0.000 0.863 125 L CB -0.750 41.311 42.059 0.004 0.000 0.985 125 L HN 0.432 nan 8.230 nan 0.000 0.451 126 G N 1.097 109.889 108.800 -0.013 0.000 2.395 126 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.292 126 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.292 126 G C 0.884 175.707 174.900 -0.129 0.000 0.953 126 G CA 0.689 45.770 45.100 -0.032 0.000 1.207 126 G HN 0.547 nan 8.290 nan 0.000 0.503 127 S N -0.858 114.795 115.700 -0.079 0.000 2.535 127 S HA 0.469 4.939 4.470 -0.000 0.000 0.214 127 S C 1.404 176.032 174.600 0.047 0.000 0.980 127 S CA 0.684 58.787 58.200 -0.161 0.000 0.907 127 S CB 0.751 63.888 63.200 -0.106 0.000 0.790 127 S HN 1.451 nan 8.310 nan 0.000 0.510 128 G N 0.637 109.499 108.800 0.103 0.000 2.537 128 G HA2 0.399 4.359 3.960 -0.000 0.000 0.273 128 G HA3 0.399 4.359 3.960 -0.000 0.000 0.273 128 G C 0.274 175.290 174.900 0.194 0.000 1.189 128 G CA -0.510 44.677 45.100 0.145 0.000 0.881 128 G HN 0.313 nan 8.290 nan 0.000 0.535 129 E N -0.249 120.034 120.200 0.138 0.000 2.017 129 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 129 E C 0.786 177.441 176.600 0.092 0.000 0.997 129 E CA 1.099 57.559 56.400 0.100 0.000 0.804 129 E CB 0.095 29.822 29.700 0.046 0.000 0.757 129 E HN 0.375 nan 8.360 nan 0.000 0.448 130 K N 0.652 121.096 120.400 0.072 0.000 2.292 130 K HA 0.172 4.492 4.320 -0.000 0.000 0.257 130 K C -1.030 175.607 176.600 0.061 0.000 0.940 130 K CA -0.478 55.846 56.287 0.061 0.000 0.811 130 K CB 1.638 34.163 32.500 0.043 0.000 1.120 130 K HN 0.002 nan 8.250 nan 0.000 0.428 131 S N 1.974 117.709 115.700 0.059 0.000 2.632 131 S HA 0.521 4.991 4.470 -0.000 0.000 0.271 131 S C 0.692 175.316 174.600 0.041 0.000 1.260 131 S CA -0.733 57.498 58.200 0.052 0.000 1.010 131 S CB 1.413 64.642 63.200 0.049 0.000 0.965 131 S HN 0.711 nan 8.310 nan 0.000 0.534 132 G N 0.424 109.247 108.800 0.038 0.000 2.570 132 G HA2 0.312 4.272 3.960 -0.000 0.000 0.276 132 G HA3 0.312 4.272 3.960 -0.000 0.000 0.276 132 G C 0.908 175.823 174.900 0.026 0.000 1.346 132 G CA -0.162 44.956 45.100 0.031 0.000 1.034 132 G HN 1.238 nan 8.290 nan 0.000 0.512 133 S N -1.561 114.152 115.700 0.021 0.000 2.660 133 S HA 0.101 4.571 4.470 -0.000 0.000 0.223 133 S C 1.935 176.545 174.600 0.016 0.000 0.963 133 S CA 0.730 58.940 58.200 0.017 0.000 0.932 133 S CB 0.053 63.261 63.200 0.014 0.000 0.775 133 S HN 0.848 nan 8.310 nan 0.000 0.531 134 G N 0.733 109.545 108.800 0.019 0.000 2.848 134 G HA2 0.439 4.399 3.960 -0.000 0.000 0.208 134 G HA3 0.439 4.399 3.960 -0.000 0.000 0.208 134 G C 0.960 175.871 174.900 0.018 0.000 1.152 134 G CA 0.033 45.145 45.100 0.019 0.000 0.789 134 G HN 1.183 nan 8.290 nan 0.000 0.531 135 G N -0.911 107.900 108.800 0.019 0.000 2.750 135 G HA2 0.315 4.275 3.960 -0.000 0.000 0.228 135 G HA3 0.315 4.275 3.960 -0.000 0.000 0.228 135 G C -0.005 174.909 174.900 0.023 0.000 1.367 135 G CA -0.205 44.905 45.100 0.017 0.000 0.871 135 G HN 1.412 nan 8.290 nan 0.000 0.560 136 A N 0.246 123.078 122.820 0.020 0.000 2.293 136 A HA 0.786 5.106 4.320 -0.000 0.000 0.312 136 A C -0.743 176.848 177.584 0.011 0.000 1.309 136 A CA -0.389 51.662 52.037 0.024 0.000 0.839 136 A CB 1.314 20.331 19.000 0.029 0.000 1.155 136 A HN 0.574 nan 8.150 nan 0.000 0.501 137 P HA 0.015 nan 4.420 nan 0.000 0.227 137 P C 0.801 178.086 177.300 -0.024 0.000 1.161 137 P CA 0.739 63.833 63.100 -0.010 0.000 0.788 137 P CB 0.128 31.831 31.700 0.003 0.000 0.822 138 T N 1.029 115.604 114.554 0.034 0.000 2.916 138 T HA 0.115 4.465 4.350 -0.000 0.000 0.303 138 T C -1.482 173.217 174.700 -0.002 0.000 1.025 138 T CA -1.327 60.811 62.100 0.063 0.000 1.142 138 T CB 0.296 69.232 68.868 0.114 0.000 0.947 138 T HN -0.093 nan 8.240 nan 0.000 0.544 139 P HA 0.176 nan 4.420 nan 0.000 0.216 139 P C 0.165 177.410 177.300 -0.092 0.000 1.150 139 P CA 0.856 63.904 63.100 -0.086 0.000 0.837 139 P CB 0.231 31.863 31.700 -0.114 0.000 0.786 140 I N -2.204 118.340 120.570 -0.042 0.000 2.722 140 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 140 I C 0.154 176.326 176.117 0.092 0.000 1.267 140 I CA -1.118 60.179 61.300 -0.004 0.000 1.036 140 I CB 2.122 40.087 38.000 -0.058 0.000 1.281 140 I HN -0.094 nan 8.210 nan 0.000 0.423 141 G N 4.973 113.827 108.800 0.089 0.000 2.535 141 G HA2 0.239 4.199 3.960 -0.000 0.000 0.282 141 G HA3 0.239 4.199 3.960 -0.000 0.000 0.282 141 G C 0.629 175.534 174.900 0.008 0.000 1.350 141 G CA -0.453 44.660 45.100 0.020 0.000 1.039 141 G HN 0.659 nan 8.290 nan 0.000 0.509 142 M N -1.004 118.431 119.600 -0.275 0.000 2.077 142 M HA -0.009 4.471 4.480 -0.000 0.000 0.261 142 M C 0.980 177.177 176.300 -0.172 0.000 1.070 142 M CA 1.351 56.435 55.300 -0.360 0.000 1.125 142 M CB -0.300 31.849 32.600 -0.752 0.000 1.339 142 M HN 0.520 nan 8.290 nan 0.000 0.409 143 Y N 0.033 120.368 120.300 0.058 0.000 3.028 143 Y HA 0.213 4.763 4.550 -0.000 0.000 0.381 143 Y C 1.510 177.483 175.900 0.122 0.000 1.139 143 Y CA -0.770 57.367 58.100 0.060 0.000 2.013 143 Y CB -0.954 37.526 38.460 0.033 0.000 2.146 143 Y HN 0.200 nan 8.280 nan 0.000 0.412 144 A N 0.464 123.430 122.820 0.243 0.000 1.878 144 A HA -0.074 4.246 4.320 -0.000 0.000 0.213 144 A C 1.957 179.694 177.584 0.254 0.000 1.192 144 A CA 0.637 52.848 52.037 0.290 0.000 0.619 144 A CB -0.371 18.812 19.000 0.305 0.000 0.837 144 A HN 0.547 nan 8.150 nan 0.000 0.446 145 L N 0.258 121.596 121.223 0.192 0.000 1.990 145 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 145 L C 2.507 179.458 176.870 0.136 0.000 1.072 145 L CA 2.508 57.438 54.840 0.150 0.000 0.755 145 L CB -0.825 41.307 42.059 0.122 0.000 0.889 145 L HN 0.515 nan 8.230 nan 0.000 0.432 146 R N -0.179 120.400 120.500 0.132 0.000 2.081 146 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 146 R C 2.159 178.506 176.300 0.078 0.000 1.131 146 R CA 1.784 57.935 56.100 0.086 0.000 0.960 146 R CB -0.374 29.976 30.300 0.083 0.000 0.856 146 R HN 0.492 nan 8.270 nan 0.000 0.436 147 E N -1.067 119.224 120.200 0.150 0.000 2.118 147 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 147 E C 1.597 178.206 176.600 0.015 0.000 0.992 147 E CA 1.482 57.990 56.400 0.179 0.000 0.804 147 E CB -0.266 29.659 29.700 0.375 0.000 0.741 147 E HN 0.412 nan 8.360 nan 0.000 0.458 148 Y N 1.323 121.395 120.300 -0.381 0.000 2.109 148 Y HA -0.181 4.369 4.550 0.000 0.000 0.285 148 Y C 1.954 177.609 175.900 -0.409 0.000 1.131 148 Y CA 1.404 58.964 58.100 -0.900 0.000 1.121 148 Y CB -0.459 37.471 38.460 -0.885 0.000 0.987 148 Y HN -0.079 nan 8.280 nan 0.000 0.495 149 L N -0.624 120.391 121.223 -0.346 0.000 2.043 149 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 149 L C 2.804 179.516 176.870 -0.264 0.000 1.075 149 L CA 1.885 56.522 54.840 -0.338 0.000 0.752 149 L CB -1.028 40.959 42.059 -0.120 0.000 0.891 149 L HN 0.288 nan 8.230 nan 0.000 0.432 150 S N -0.526 115.079 115.700 -0.158 0.000 2.368 150 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 150 S C 2.077 176.618 174.600 -0.099 0.000 1.030 150 S CA 1.214 59.358 58.200 -0.094 0.000 0.999 150 S CB -0.058 63.124 63.200 -0.030 0.000 0.844 150 S HN 0.449 nan 8.310 nan 0.000 0.459 151 A N 1.173 123.922 122.820 -0.118 0.000 1.929 151 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 151 A C 2.199 179.712 177.584 -0.119 0.000 1.176 151 A CA 1.290 53.292 52.037 -0.059 0.000 0.628 151 A CB -0.546 18.486 19.000 0.052 0.000 0.816 151 A HN 0.568 nan 8.150 nan 0.000 0.444 152 R N 0.204 120.539 120.500 -0.275 0.000 2.062 152 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 152 R C 2.485 178.684 176.300 -0.168 0.000 1.128 152 R CA 1.664 57.602 56.100 -0.271 0.000 0.960 152 R CB -0.229 29.756 30.300 -0.525 0.000 0.855 152 R HN 0.645 nan 8.270 nan 0.000 0.432 153 S N -0.821 114.778 115.700 -0.168 0.000 2.474 153 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 153 S C 1.597 176.156 174.600 -0.067 0.000 0.997 153 S CA 1.438 59.574 58.200 -0.107 0.000 0.949 153 S CB -0.121 63.021 63.200 -0.098 0.000 0.766 153 S HN 0.308 nan 8.310 nan 0.000 0.517 154 T N 1.787 116.306 114.554 -0.059 0.000 2.851 154 T HA 0.083 4.433 4.350 -0.000 0.000 0.262 154 T C 1.864 176.549 174.700 -0.026 0.000 1.043 154 T CA 1.027 63.107 62.100 -0.033 0.000 1.140 154 T CB -0.510 68.346 68.868 -0.020 0.000 0.872 154 T HN 0.280 nan 8.240 nan 0.000 0.446 155 V N 1.741 121.637 119.914 -0.029 0.000 2.427 155 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 155 V C 2.526 178.612 176.094 -0.013 0.000 1.051 155 V CA 1.605 63.897 62.300 -0.014 0.000 1.048 155 V CB -0.586 31.234 31.823 -0.006 0.000 0.666 155 V HN 0.528 nan 8.190 nan 0.000 0.456 156 E N -0.185 119.998 120.200 -0.028 0.000 2.058 156 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 156 E C 1.987 178.576 176.600 -0.019 0.000 0.997 156 E CA 1.573 57.958 56.400 -0.024 0.000 0.801 156 E CB -0.211 29.464 29.700 -0.041 0.000 0.746 156 E HN 0.550 nan 8.360 nan 0.000 0.450 157 D N 0.573 120.960 120.400 -0.022 0.000 2.104 157 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 157 D C 1.725 178.019 176.300 -0.010 0.000 0.994 157 D CA 1.173 55.163 54.000 -0.017 0.000 0.830 157 D CB -0.022 40.768 40.800 -0.018 0.000 0.959 157 D HN 0.078 nan 8.370 nan 0.000 0.452 158 K N -0.132 120.264 120.400 -0.008 0.000 2.097 158 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 158 K C 2.170 178.769 176.600 -0.001 0.000 1.050 158 K CA 0.527 56.812 56.287 -0.003 0.000 0.938 158 K CB -0.064 32.436 32.500 -0.001 0.000 0.718 158 K HN 0.189 nan 8.250 nan 0.000 0.442 159 L N 0.712 121.936 121.223 0.001 0.000 2.395 159 L HA -0.067 4.273 4.340 -0.000 0.000 0.218 159 L C 1.708 178.579 176.870 0.000 0.000 1.130 159 L CA 0.568 55.411 54.840 0.005 0.000 0.826 159 L CB -0.099 41.967 42.059 0.012 0.000 0.941 159 L HN 0.139 nan 8.230 nan 0.000 0.451 160 L N -1.871 119.349 121.223 -0.004 0.000 3.013 160 L HA 0.619 4.959 4.340 -0.000 0.000 0.181 160 L C 0.821 177.688 176.870 -0.006 0.000 1.369 160 L CA 0.196 55.032 54.840 -0.006 0.000 1.743 160 L CB -0.575 41.478 42.059 -0.010 0.000 1.790 160 L HN 0.112 nan 8.230 nan 0.000 0.899 173 G N 0.644 109.444 108.800 -0.001 0.000 2.522 173 G HA2 0.505 4.465 3.960 -0.000 0.000 0.223 173 G HA3 0.505 4.465 3.960 -0.000 0.000 0.223 173 G C 0.416 175.317 174.900 0.001 0.000 1.565 173 G CA 0.619 45.719 45.100 0.000 0.000 1.053 173 G HN 1.427 nan 8.290 nan 0.000 0.547 174 S N -1.657 114.045 115.700 0.004 0.000 2.503 174 S HA 0.395 4.865 4.470 -0.000 0.000 0.301 174 S C 0.239 174.843 174.600 0.007 0.000 1.087 174 S CA -0.592 57.611 58.200 0.005 0.000 1.042 174 S CB 1.791 64.994 63.200 0.005 0.000 1.043 174 S HN 0.381 nan 8.310 nan 0.000 0.489 175 Q N 1.922 121.725 119.800 0.006 0.000 2.246 175 Q HA 0.162 4.502 4.340 -0.000 0.000 0.202 175 Q C 0.234 176.239 176.000 0.008 0.000 0.883 175 Q CA 0.009 55.816 55.803 0.007 0.000 0.952 175 Q CB 0.532 29.273 28.738 0.005 0.000 1.078 175 Q HN 0.586 nan 8.270 nan 0.000 0.493 176 S N 2.949 118.654 115.700 0.008 0.000 2.488 176 S HA 0.133 4.603 4.470 -0.000 0.000 0.278 176 S C -1.257 173.349 174.600 0.011 0.000 1.259 176 S CA -1.241 56.964 58.200 0.008 0.000 1.061 176 S CB 0.839 64.044 63.200 0.008 0.000 0.910 176 S HN 0.057 nan 8.310 nan 0.000 0.491 177 P HA -0.031 nan 4.420 nan 0.000 0.219 177 P C 1.239 178.545 177.300 0.011 0.000 1.150 177 P CA 0.885 63.992 63.100 0.012 0.000 0.814 177 P CB 0.008 31.714 31.700 0.009 0.000 0.787 178 S N 0.148 115.852 115.700 0.007 0.000 2.387 178 S HA -0.074 4.396 4.470 -0.000 0.000 0.226 178 S C 1.878 176.481 174.600 0.006 0.000 1.026 178 S CA 0.586 58.788 58.200 0.004 0.000 0.972 178 S CB -1.086 62.115 63.200 0.002 0.000 0.814 178 S HN 0.061 nan 8.310 nan 0.000 0.477 179 L N 1.613 122.842 121.223 0.010 0.000 2.127 179 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 179 L C 1.943 178.826 176.870 0.021 0.000 1.089 179 L CA 1.332 56.180 54.840 0.013 0.000 0.757 179 L CB -0.593 41.474 42.059 0.013 0.000 0.899 179 L HN 0.243 nan 8.230 nan 0.000 0.434 180 L N -1.004 120.235 121.223 0.027 0.000 2.056 180 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 180 L C 2.252 179.144 176.870 0.037 0.000 1.078 180 L CA 1.721 56.592 54.840 0.050 0.000 0.749 180 L CB -0.530 41.563 42.059 0.057 0.000 0.901 180 L HN 0.275 nan 8.230 nan 0.000 0.433 181 L N -0.752 120.473 121.223 0.003 0.000 2.201 181 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 181 L C 2.489 179.321 176.870 -0.064 0.000 1.105 181 L CA 1.327 56.141 54.840 -0.044 0.000 0.775 181 L CB -0.514 41.526 42.059 -0.033 0.000 0.913 181 L HN 0.433 nan 8.230 nan 0.000 0.440 182 E N 0.652 120.838 120.200 -0.023 0.000 2.051 182 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 182 E C 2.224 178.819 176.600 -0.008 0.000 0.991 182 E CA 1.102 57.496 56.400 -0.010 0.000 0.799 182 E CB -0.035 29.671 29.700 0.009 0.000 0.748 182 E HN 0.271 nan 8.360 nan 0.000 0.449 183 L N 1.712 122.942 121.223 0.011 0.000 1.997 183 L HA -0.268 4.072 4.340 -0.000 0.000 0.216 183 L C 2.555 179.414 176.870 -0.019 0.000 1.074 183 L CA 2.477 57.348 54.840 0.051 0.000 0.763 183 L CB -0.624 41.518 42.059 0.138 0.000 0.890 183 L HN 0.090 nan 8.230 nan 0.000 0.434 184 R N -1.140 119.191 120.500 -0.282 0.000 2.091 184 R HA -0.242 4.098 4.340 -0.000 0.000 0.238 184 R C 2.380 178.504 176.300 -0.294 0.000 1.136 184 R CA 1.821 57.473 56.100 -0.747 0.000 0.959 184 R CB -0.428 29.266 30.300 -1.010 0.000 0.856 184 R HN 0.461 nan 8.270 nan 0.000 0.437 185 Q N 0.560 120.270 119.800 -0.150 0.000 2.167 185 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 185 Q C 1.897 177.938 176.000 0.067 0.000 0.970 185 Q CA 1.686 57.463 55.803 -0.043 0.000 0.855 185 Q CB -0.113 28.610 28.738 -0.025 0.000 0.911 185 Q HN 0.527 nan 8.270 nan 0.000 0.438 186 I N 0.438 121.076 120.570 0.114 0.000 2.226 186 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 186 I C 1.357 177.719 176.117 0.408 0.000 1.100 186 I CA 1.318 62.788 61.300 0.283 0.000 1.374 186 I CB -0.265 37.858 38.000 0.205 0.000 1.057 186 I HN 0.193 nan 8.210 nan 0.000 0.413 187 D N 0.988 121.554 120.400 0.278 0.000 2.123 187 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 187 D C 2.269 178.689 176.300 0.200 0.000 0.976 187 D CA 1.478 55.656 54.000 0.297 0.000 0.831 187 D CB -0.227 40.722 40.800 0.249 0.000 0.974 187 D HN 0.321 nan 8.370 nan 0.000 0.469 188 A N 1.352 124.236 122.820 0.106 0.000 1.845 188 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 188 A C 1.883 179.605 177.584 0.230 0.000 1.195 188 A CA 1.877 53.980 52.037 0.111 0.000 0.616 188 A CB -0.595 18.388 19.000 -0.029 0.000 0.832 188 A HN 0.015 nan 8.150 nan 0.000 0.443 189 D N -0.948 119.544 120.400 0.153 0.000 2.117 189 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 189 D C 1.552 177.837 176.300 -0.026 0.000 0.987 189 D CA 1.072 55.103 54.000 0.051 0.000 0.829 189 D CB -0.452 40.347 40.800 -0.002 0.000 0.961 189 D HN 0.452 nan 8.370 nan 0.000 0.460 190 F N 0.098 120.073 119.950 0.040 0.000 2.269 190 F HA -0.123 4.403 4.527 -0.000 0.000 0.301 190 F C 2.312 178.055 175.800 -0.095 0.000 1.082 190 F CA 0.676 58.660 58.000 -0.025 0.000 1.360 190 F CB -0.058 38.922 39.000 -0.034 0.000 1.041 190 F HN -0.059 nan 8.300 nan 0.000 0.512 191 M N -1.162 118.494 119.600 0.093 0.000 2.193 191 M HA -0.074 4.406 4.480 -0.000 0.000 0.265 191 M C 2.292 178.542 176.300 -0.083 0.000 1.071 191 M CA 1.050 56.363 55.300 0.022 0.000 1.140 191 M CB -1.262 31.405 32.600 0.111 0.000 1.369 191 M HN 0.212 nan 8.290 nan 0.000 0.423 192 L N 1.018 122.168 121.223 -0.120 0.000 1.989 192 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 192 L C 2.229 178.968 176.870 -0.218 0.000 1.071 192 L CA 2.002 56.678 54.840 -0.273 0.000 0.749 192 L CB -0.690 41.214 42.059 -0.259 0.000 0.890 192 L HN 0.205 nan 8.230 nan 0.000 0.431 193 K N -1.071 119.202 120.400 -0.212 0.000 2.113 193 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 193 K C 1.915 178.364 176.600 -0.251 0.000 1.047 193 K CA 1.774 57.917 56.287 -0.240 0.000 0.928 193 K CB -0.423 31.874 32.500 -0.338 0.000 0.716 193 K HN 0.317 nan 8.250 nan 0.000 0.446 194 V N 1.709 121.465 119.914 -0.262 0.000 2.427 194 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 194 V C 1.967 177.885 176.094 -0.293 0.000 1.051 194 V CA 1.668 63.742 62.300 -0.378 0.000 1.048 194 V CB -0.443 31.177 31.823 -0.339 0.000 0.666 194 V HN 0.344 nan 8.190 nan 0.000 0.456 195 E N 0.381 120.457 120.200 -0.207 0.000 2.038 195 E HA -0.225 4.124 4.350 -0.000 0.000 0.195 195 E C 2.267 178.785 176.600 -0.137 0.000 1.000 195 E CA 1.519 57.825 56.400 -0.158 0.000 0.803 195 E CB -0.302 29.301 29.700 -0.161 0.000 0.750 195 E HN 0.478 nan 8.360 nan 0.000 0.448 196 L N 0.688 121.822 121.223 -0.148 0.000 2.012 196 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 196 L C 2.693 179.522 176.870 -0.070 0.000 1.073 196 L CA 1.162 55.936 54.840 -0.109 0.000 0.748 196 L CB -0.632 41.351 42.059 -0.126 0.000 0.891 196 L HN 0.166 nan 8.230 nan 0.000 0.431 197 A N 0.254 123.006 122.820 -0.112 0.000 1.933 197 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 197 A C 2.423 180.011 177.584 0.006 0.000 1.175 197 A CA 2.258 54.267 52.037 -0.046 0.000 0.628 197 A CB -0.940 17.973 19.000 -0.145 0.000 0.814 197 A HN 0.566 nan 8.150 nan 0.000 0.444 198 T N -2.960 111.553 114.554 -0.068 0.000 2.777 198 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 198 T C 1.833 176.538 174.700 0.008 0.000 1.040 198 T CA 1.939 64.044 62.100 0.008 0.000 1.141 198 T CB -1.083 67.771 68.868 -0.023 0.000 0.868 198 T HN 0.339 nan 8.240 nan 0.000 0.444 199 T N 1.050 115.603 114.554 -0.002 0.000 2.684 199 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 199 T C 1.833 176.566 174.700 0.056 0.000 1.036 199 T CA 1.852 63.960 62.100 0.013 0.000 1.148 199 T CB -0.620 68.249 68.868 0.003 0.000 0.863 199 T HN 0.618 nan 8.240 nan 0.000 0.436 200 H N 0.830 119.878 119.070 -0.037 0.000 2.389 200 H HA 0.075 4.631 4.556 -0.000 0.000 0.299 200 H C 1.977 177.289 175.328 -0.026 0.000 1.081 200 H CA 0.878 56.908 56.048 -0.029 0.000 1.345 200 H CB -0.591 29.154 29.762 -0.029 0.000 1.393 200 H HN 0.182 nan 8.280 nan 0.000 0.520 201 L N -0.126 121.043 121.223 -0.089 0.000 2.083 201 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 201 L C 2.176 178.942 176.870 -0.173 0.000 1.083 201 L CA 1.731 56.470 54.840 -0.169 0.000 0.752 201 L CB -0.926 41.101 42.059 -0.054 0.000 0.899 201 L HN 0.194 nan 8.230 nan 0.000 0.433 202 S N -0.963 114.677 115.700 -0.100 0.000 2.356 202 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 202 S C 1.775 176.326 174.600 -0.082 0.000 1.032 202 S CA 1.663 59.810 58.200 -0.088 0.000 1.005 202 S CB -0.620 62.553 63.200 -0.044 0.000 0.867 202 S HN 0.590 nan 8.310 nan 0.000 0.449 203 T N 3.011 117.530 114.554 -0.060 0.000 2.607 203 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 203 T C 1.890 176.545 174.700 -0.074 0.000 1.049 203 T CA 1.337 63.414 62.100 -0.038 0.000 1.162 203 T CB -0.368 68.509 68.868 0.014 0.000 0.863 203 T HN 0.193 nan 8.240 nan 0.000 0.424 204 M N 0.770 120.274 119.600 -0.160 0.000 2.108 204 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 204 M C 2.501 178.728 176.300 -0.122 0.000 1.066 204 M CA 1.191 56.397 55.300 -0.157 0.000 1.107 204 M CB -1.269 31.175 32.600 -0.259 0.000 1.356 204 M HN 0.150 nan 8.290 nan 0.000 0.406 205 V N -0.121 119.683 119.914 -0.183 0.000 2.407 205 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 205 V C 2.436 178.518 176.094 -0.020 0.000 1.055 205 V CA 1.617 63.791 62.300 -0.209 0.000 1.049 205 V CB -0.651 30.950 31.823 -0.371 0.000 0.662 205 V HN 0.453 nan 8.190 nan 0.000 0.455 206 R N 0.038 120.529 120.500 -0.015 0.000 2.075 206 R HA -0.059 4.280 4.340 -0.000 0.000 0.232 206 R C 2.505 178.844 176.300 0.065 0.000 1.126 206 R CA 1.336 57.459 56.100 0.037 0.000 0.963 206 R CB -0.643 29.669 30.300 0.020 0.000 0.858 206 R HN 0.515 nan 8.270 nan 0.000 0.435 207 A N 0.890 123.737 122.820 0.044 0.000 1.892 207 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 207 A C 2.353 179.997 177.584 0.101 0.000 1.188 207 A CA 1.777 53.850 52.037 0.060 0.000 0.631 207 A CB -0.686 18.336 19.000 0.037 0.000 0.822 207 A HN 0.136 nan 8.150 nan 0.000 0.447 208 V N -0.083 119.905 119.914 0.124 0.000 2.427 208 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 208 V C 2.385 178.624 176.094 0.241 0.000 1.051 208 V CA 1.808 64.228 62.300 0.200 0.000 1.048 208 V CB -0.683 31.313 31.823 0.288 0.000 0.666 208 V HN 0.565 nan 8.190 nan 0.000 0.456 209 I N 0.717 121.425 120.570 0.230 0.000 2.163 209 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 209 I C 2.428 178.673 176.117 0.213 0.000 1.085 209 I CA 2.277 63.706 61.300 0.213 0.000 1.347 209 I CB -0.462 37.642 38.000 0.173 0.000 1.044 209 I HN 0.412 nan 8.210 nan 0.000 0.408 210 N N 0.880 119.679 118.700 0.166 0.000 2.080 210 N HA -0.157 4.583 4.740 -0.000 0.000 0.189 210 N C 1.880 177.483 175.510 0.154 0.000 1.036 210 N CA 1.659 54.796 53.050 0.144 0.000 0.846 210 N CB -0.192 38.356 38.487 0.102 0.000 1.015 210 N HN 0.297 nan 8.380 nan 0.000 0.423 211 A N -0.368 122.542 122.820 0.150 0.000 1.915 211 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 211 A C 2.260 179.948 177.584 0.173 0.000 1.198 211 A CA 1.875 53.997 52.037 0.141 0.000 0.647 211 A CB -1.462 17.624 19.000 0.143 0.000 0.825 211 A HN 0.648 nan 8.150 nan 0.000 0.456 212 Y N 0.073 120.444 120.300 0.119 0.000 2.153 212 Y HA -0.069 4.481 4.550 -0.000 0.000 0.289 212 Y C 2.077 178.105 175.900 0.213 0.000 1.127 212 Y CA 1.862 60.048 58.100 0.144 0.000 1.131 212 Y CB -0.255 38.271 38.460 0.109 0.000 0.995 212 Y HN 0.200 nan 8.280 nan 0.000 0.505 213 L N -0.221 121.218 121.223 0.360 0.000 2.131 213 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 213 L C 2.192 179.226 176.870 0.273 0.000 1.092 213 L CA 1.035 56.074 54.840 0.331 0.000 0.759 213 L CB -0.482 41.751 42.059 0.290 0.000 0.903 213 L HN 0.342 nan 8.230 nan 0.000 0.435 214 L N -0.798 120.519 121.223 0.156 0.000 2.313 214 L HA -0.063 4.277 4.340 -0.000 0.000 0.214 214 L C 1.568 178.431 176.870 -0.013 0.000 1.119 214 L CA 0.715 55.601 54.840 0.076 0.000 0.809 214 L CB -0.227 41.864 42.059 0.053 0.000 0.933 214 L HN 0.351 nan 8.230 nan 0.000 0.449 215 N N -0.784 117.895 118.700 -0.036 0.000 2.171 215 N HA -0.024 4.716 4.740 -0.000 0.000 0.212 215 N C 1.506 176.882 175.510 -0.223 0.000 1.184 215 N CA 0.002 52.976 53.050 -0.127 0.000 0.888 215 N CB 0.403 38.849 38.487 -0.068 0.000 1.038 215 N HN 0.498 nan 8.380 nan 0.000 0.517 216 W N 1.726 122.806 121.300 -0.365 0.000 2.374 216 W HA 0.010 4.670 4.660 -0.000 0.000 0.288 216 W C 1.195 177.556 176.519 -0.263 0.000 1.218 216 W CA 0.326 57.373 57.345 -0.497 0.000 1.245 216 W CB -0.600 28.453 29.460 -0.677 0.000 1.126 216 W HN -0.093 nan 8.180 nan 0.000 0.545 217 K N 1.050 120.770 120.400 -1.133 0.000 2.026 217 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 217 K C 2.259 178.572 176.600 -0.478 0.000 1.048 217 K CA 1.937 57.559 56.287 -1.108 0.000 0.929 217 K CB -0.170 31.661 32.500 -1.114 0.000 0.713 217 K HN -0.000 nan 8.250 nan 0.000 0.439 218 K N 0.434 120.620 120.400 -0.357 0.000 2.365 218 K HA 0.029 4.349 4.320 -0.000 0.000 0.197 218 K C 1.884 178.395 176.600 -0.149 0.000 1.042 218 K CA 0.387 56.543 56.287 -0.218 0.000 0.987 218 K CB 0.155 32.545 32.500 -0.184 0.000 0.779 218 K HN 0.132 nan 8.250 nan 0.000 0.484 219 L N 0.801 121.945 121.223 -0.131 0.000 2.141 219 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 219 L C 2.033 178.891 176.870 -0.020 0.000 1.094 219 L CA 0.770 55.574 54.840 -0.060 0.000 0.763 219 L CB -0.317 41.723 42.059 -0.032 0.000 0.908 219 L HN 0.146 nan 8.230 nan 0.000 0.437 220 I N -1.353 119.213 120.570 -0.006 0.000 2.429 220 I HA -0.050 4.120 4.170 -0.000 0.000 0.247 220 I C 0.934 177.045 176.117 -0.011 0.000 1.099 220 I CA 0.930 62.250 61.300 0.033 0.000 1.422 220 I CB -0.624 37.442 38.000 0.110 0.000 1.112 220 I HN 0.222 nan 8.210 nan 0.000 0.430 221 Q N 1.974 121.736 119.800 -0.064 0.000 2.571 221 Q HA 0.274 4.614 4.340 -0.000 0.000 0.243 221 Q C -1.885 174.043 176.000 -0.120 0.000 1.055 221 Q CA -1.716 54.038 55.803 -0.082 0.000 0.815 221 Q CB 1.252 29.932 28.738 -0.096 0.000 1.151 221 Q HN 0.239 nan 8.270 nan 0.000 0.519 222 P HA 0.054 nan 4.420 nan 0.000 0.249 222 P C -0.240 176.980 177.300 -0.132 0.000 1.229 222 P CA 0.363 63.393 63.100 -0.116 0.000 0.788 222 P CB 0.728 32.368 31.700 -0.099 0.000 1.072 223 R N -1.384 119.014 120.500 -0.171 0.000 2.651 223 R HA 0.531 4.871 4.340 -0.000 0.000 0.278 223 R C -0.817 175.255 176.300 -0.381 0.000 1.010 223 R CA -0.422 55.531 56.100 -0.245 0.000 0.896 223 R CB 1.866 32.020 30.300 -0.244 0.000 1.211 223 R HN -0.240 nan 8.270 nan 0.000 0.456 224 T N 2.240 116.592 114.554 -0.338 0.000 2.797 224 T HA 0.273 4.623 4.350 -0.000 0.000 0.279 224 T C -0.452 174.055 174.700 -0.322 0.000 0.991 224 T CA -0.685 61.213 62.100 -0.337 0.000 0.979 224 T CB 0.649 69.418 68.868 -0.165 0.000 0.943 224 T HN 0.398 nan 8.240 nan 0.000 0.444 225 H N 4.283 123.342 119.070 -0.018 0.000 2.923 225 H HA 0.211 4.767 4.556 -0.000 0.000 0.251 225 H C 0.282 175.610 175.328 0.000 0.000 1.741 225 H CA -0.430 55.611 56.048 -0.011 0.000 1.387 225 H CB -0.476 29.277 29.762 -0.015 0.000 1.740 225 H HN 0.452 nan 8.280 nan 0.000 0.544 226 L N 0.204 121.465 121.223 0.064 0.000 2.325 226 L HA 0.263 4.603 4.340 -0.000 0.000 0.284 226 L C 0.141 177.075 176.870 0.107 0.000 1.089 226 L CA -0.641 54.239 54.840 0.065 0.000 0.836 226 L CB 0.565 42.645 42.059 0.036 0.000 1.184 226 L HN 0.143 nan 8.230 nan 0.000 0.444 227 D N 1.757 122.222 120.400 0.108 0.000 2.463 227 D HA 0.063 4.703 4.640 -0.000 0.000 0.224 227 D C 1.000 177.407 176.300 0.178 0.000 1.174 227 D CA -0.331 53.760 54.000 0.151 0.000 0.829 227 D CB 0.453 41.305 40.800 0.087 0.000 0.993 227 D HN 0.371 nan 8.370 nan 0.000 0.497 228 V N -0.037 119.949 119.914 0.118 0.000 3.461 228 V HA 0.017 4.137 4.120 -0.000 0.000 0.267 228 V C 1.882 177.984 176.094 0.013 0.000 1.186 228 V CA 0.683 63.018 62.300 0.059 0.000 1.154 228 V CB -0.602 31.237 31.823 0.026 0.000 0.802 228 V HN 0.353 nan 8.190 nan 0.000 0.474 229 L N -1.631 119.579 121.223 -0.022 0.000 2.477 229 L HA 0.243 4.583 4.340 -0.000 0.000 0.220 229 L C 0.422 177.057 176.870 -0.392 0.000 1.106 229 L CA 0.423 55.102 54.840 -0.268 0.000 0.851 229 L CB -0.046 41.717 42.059 -0.493 0.000 0.994 229 L HN 0.306 nan 8.230 nan 0.000 0.462 230 Y N -0.675 119.626 120.300 0.001 0.000 2.487 230 Y HA 0.683 5.233 4.550 -0.000 0.000 0.337 230 Y C 0.288 176.188 175.900 0.000 0.000 1.076 230 Y CA -0.836 57.264 58.100 0.001 0.000 1.115 230 Y CB 1.586 40.047 38.460 0.002 0.000 1.235 230 Y HN -0.149 nan 8.280 nan 0.000 0.468 231 R N 0.000 120.592 120.500 0.154 0.000 2.786 231 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 231 R CA 0.000 56.152 56.100 0.087 0.000 0.921 231 R CB 0.000 30.328 30.300 0.047 0.000 0.687 231 R HN 0.000 nan 8.270 nan 0.000 0.535