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 1obb_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSVKIGIIGA GSAVFSLRLV SDLCKTPGLS GSTVTLMDID EERLDAILTI DATA SEQUENCE AKKYVEEVGA DLKFEKTMNL DDVIIDADFV INTAMVGGHT YLEKVRQIGE DATA SEQUENCE KYGYYRGIDA QEFNMVSDYY TFSNYNQLKY FVDIARKIEK LSPKAWYLQA DATA SEQUENCE ANPIFEGTTL VTRTVPIKAV GFXHGHYGVM EIVEKLGLEE EKVDWQVAGV DATA SEQUENCE NHGIWLNRFR YNGGNAYPLL DKWIEEKSKD WKPENPFNDQ LSPAAIDMYR DATA SEQUENCE FYGVMPIGDT VRNSSWRYHR DLETKKKWYG EPWGGADSEI GWKWYQDTLG DATA SEQUENCE KVTEITKKVA KFIKENPSVR LSDLGSVLGK DLSEKQFVLE VEKILDPERK DATA SEQUENCE SGEQHIPFID ALLNDNKARF VVNIPNKGII HGIDDDVVVE VPALVDKNGI DATA SEQUENCE HPEKIEPPLP DRVVKYYLRP RIMRMEMALE AFLTGDIRII KELLYRDPRT DATA SEQUENCE KSDEQVEKVI EEILALPENE EMRKHYLKR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.308 177.300 0.013 0.000 1.155 2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 2 P CB 0.000 31.709 31.700 0.016 0.000 0.726 3 S N 0.194 115.901 115.700 0.011 0.000 2.499 3 S HA 0.403 4.872 4.470 -0.002 0.000 0.275 3 S C 0.089 174.704 174.600 0.025 0.000 1.257 3 S CA -0.483 57.722 58.200 0.007 0.000 1.050 3 S CB 0.105 63.303 63.200 -0.003 0.000 0.937 3 S HN 0.285 nan 8.310 nan 0.000 0.490 4 V N 7.031 126.965 119.914 0.033 0.000 2.572 4 V HA 0.201 4.320 4.120 -0.002 0.000 0.291 4 V C 0.408 176.547 176.094 0.075 0.000 1.039 4 V CA 0.070 62.416 62.300 0.076 0.000 1.055 4 V CB 0.730 32.605 31.823 0.086 0.000 0.969 4 V HN 0.754 nan 8.190 nan 0.000 0.482 5 K N 6.077 126.541 120.400 0.106 0.000 2.240 5 K HA 0.628 4.947 4.320 -0.002 0.000 0.271 5 K C -0.953 175.742 176.600 0.157 0.000 1.018 5 K CA -0.351 55.993 56.287 0.095 0.000 0.874 5 K CB 1.641 34.185 32.500 0.072 0.000 1.098 5 K HN 0.510 nan 8.250 nan 0.000 0.458 6 I N 1.619 122.266 120.570 0.128 0.000 2.418 6 I HA 0.285 4.454 4.170 -0.002 0.000 0.287 6 I C 0.220 176.414 176.117 0.128 0.000 1.008 6 I CA -0.752 60.648 61.300 0.166 0.000 1.104 6 I CB 2.143 40.209 38.000 0.110 0.000 1.264 6 I HN 0.627 nan 8.210 nan 0.000 0.438 7 G N 6.896 115.786 108.800 0.149 0.000 2.379 7 G HA2 0.775 4.734 3.960 -0.002 0.000 0.327 7 G HA3 0.775 4.734 3.960 -0.002 0.000 0.327 7 G C -0.815 174.164 174.900 0.132 0.000 1.145 7 G CA -0.439 44.737 45.100 0.127 0.000 0.905 7 G HN 0.489 nan 8.290 nan 0.000 0.466 8 I N 2.456 123.101 120.570 0.125 0.000 2.410 8 I HA 0.311 4.480 4.170 -0.002 0.000 0.286 8 I C -0.373 175.821 176.117 0.129 0.000 1.009 8 I CA -0.543 60.837 61.300 0.133 0.000 1.111 8 I CB 1.938 40.020 38.000 0.137 0.000 1.262 8 I HN 0.205 nan 8.210 nan 0.000 0.443 9 I N 5.688 126.335 120.570 0.128 0.000 2.315 9 I HA 0.377 4.546 4.170 -0.002 0.000 0.291 9 I C 1.061 177.260 176.117 0.136 0.000 1.006 9 I CA 0.048 61.431 61.300 0.139 0.000 1.265 9 I CB 1.313 39.398 38.000 0.143 0.000 1.387 9 I HN 0.926 nan 8.210 nan 0.000 0.475 10 G N 4.372 113.251 108.800 0.132 0.000 2.132 10 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.228 10 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.228 10 G C 0.956 175.914 174.900 0.097 0.000 1.000 10 G CA 0.145 45.306 45.100 0.102 0.000 0.693 10 G HN 0.853 nan 8.290 nan 0.000 0.515 11 A N 0.039 122.925 122.820 0.109 0.000 2.139 11 A HA 0.248 4.567 4.320 -0.002 0.000 0.221 11 A C 2.668 180.303 177.584 0.085 0.000 1.159 11 A CA 2.170 54.274 52.037 0.112 0.000 0.662 11 A CB -0.636 18.422 19.000 0.097 0.000 0.796 11 A HN 1.750 nan 8.150 nan 0.000 0.463 12 G N -0.885 107.955 108.800 0.067 0.000 2.535 12 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.218 12 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.218 12 G C 0.943 175.875 174.900 0.053 0.000 1.122 12 G CA 0.838 45.967 45.100 0.049 0.000 0.769 12 G HN 0.520 nan 8.290 nan 0.000 0.549 13 S N 0.748 116.492 115.700 0.073 0.000 3.072 13 S HA 0.515 4.984 4.470 -0.002 0.000 0.306 13 S C 1.794 176.456 174.600 0.103 0.000 1.207 13 S CA 0.225 58.472 58.200 0.078 0.000 1.008 13 S CB 0.151 63.389 63.200 0.065 0.000 1.390 13 S HN 0.465 nan 8.310 nan 0.000 0.523 14 A N 5.053 127.911 122.820 0.063 0.000 1.869 14 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 14 A C 2.170 179.759 177.584 0.008 0.000 1.203 14 A CA 2.255 54.316 52.037 0.039 0.000 0.638 14 A CB -1.152 17.879 19.000 0.052 0.000 0.831 14 A HN 0.701 nan 8.150 nan 0.000 0.450 15 V N -1.204 118.710 119.914 -0.001 0.000 2.252 15 V HA -0.286 3.833 4.120 -0.002 0.000 0.249 15 V C 2.295 178.373 176.094 -0.026 0.000 1.056 15 V CA 2.378 64.640 62.300 -0.064 0.000 1.022 15 V CB -1.061 30.717 31.823 -0.075 0.000 0.641 15 V HN 0.612 nan 8.190 nan 0.000 0.445 16 F N 1.370 121.264 119.950 -0.093 0.000 2.069 16 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 16 F C 2.640 178.383 175.800 -0.096 0.000 1.113 16 F CA 2.160 60.108 58.000 -0.087 0.000 1.214 16 F CB -0.515 38.449 39.000 -0.061 0.000 0.978 16 F HN 0.082 nan 8.300 nan 0.000 0.474 17 S N 0.768 116.463 115.700 -0.009 0.000 2.370 17 S HA -0.178 4.291 4.470 -0.002 0.000 0.226 17 S C 2.102 176.587 174.600 -0.191 0.000 1.033 17 S CA 1.580 59.712 58.200 -0.113 0.000 1.011 17 S CB -0.599 62.611 63.200 0.018 0.000 0.852 17 S HN 0.384 nan 8.310 nan 0.000 0.457 18 L N 0.657 121.772 121.223 -0.179 0.000 2.141 18 L HA -0.026 4.313 4.340 -0.002 0.000 0.209 18 L C 2.649 179.327 176.870 -0.320 0.000 1.094 18 L CA 0.959 55.650 54.840 -0.249 0.000 0.763 18 L CB -0.328 41.594 42.059 -0.228 0.000 0.908 18 L HN 0.202 nan 8.230 nan 0.000 0.437 19 R N -0.579 119.742 120.500 -0.299 0.000 2.075 19 R HA -0.131 4.208 4.340 -0.002 0.000 0.232 19 R C 2.153 178.266 176.300 -0.312 0.000 1.126 19 R CA 1.016 56.939 56.100 -0.295 0.000 0.963 19 R CB -0.248 29.890 30.300 -0.270 0.000 0.858 19 R HN 0.157 nan 8.270 nan 0.000 0.435 20 L N -0.132 120.854 121.223 -0.395 0.000 2.056 20 L HA -0.117 4.223 4.340 -0.002 0.000 0.207 20 L C 2.227 178.968 176.870 -0.215 0.000 1.078 20 L CA 1.326 55.963 54.840 -0.339 0.000 0.749 20 L CB -0.505 41.282 42.059 -0.453 0.000 0.901 20 L HN -0.041 nan 8.230 nan 0.000 0.433 21 V N -0.521 119.276 119.914 -0.196 0.000 2.295 21 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 21 V C 2.595 178.580 176.094 -0.182 0.000 1.049 21 V CA 1.836 64.069 62.300 -0.112 0.000 1.024 21 V CB -0.696 31.121 31.823 -0.011 0.000 0.648 21 V HN 0.677 nan 8.190 nan 0.000 0.447 22 S N -0.456 115.017 115.700 -0.379 0.000 2.383 22 S HA -0.228 4.241 4.470 -0.002 0.000 0.227 22 S C 1.674 176.220 174.600 -0.089 0.000 1.026 22 S CA 1.493 59.480 58.200 -0.354 0.000 0.981 22 S CB -0.518 62.373 63.200 -0.515 0.000 0.818 22 S HN 0.570 nan 8.310 nan 0.000 0.472 23 D N 1.876 122.203 120.400 -0.123 0.000 2.117 23 D HA 0.027 4.666 4.640 -0.002 0.000 0.197 23 D C 1.956 178.225 176.300 -0.052 0.000 0.987 23 D CA 0.855 54.810 54.000 -0.076 0.000 0.829 23 D CB -0.434 40.307 40.800 -0.099 0.000 0.961 23 D HN 0.362 nan 8.370 nan 0.000 0.460 24 L N 0.242 121.426 121.223 -0.065 0.000 2.012 24 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 24 L C 2.665 179.527 176.870 -0.015 0.000 1.073 24 L CA 0.922 55.731 54.840 -0.052 0.000 0.748 24 L CB -0.352 41.665 42.059 -0.070 0.000 0.891 24 L HN 0.125 nan 8.230 nan 0.000 0.431 25 C N -0.165 119.154 119.300 0.032 0.000 2.411 25 C HA -0.169 4.290 4.460 -0.002 0.000 0.279 25 C C 2.430 177.452 174.990 0.053 0.000 1.288 25 C CA 0.779 59.845 59.018 0.079 0.000 1.764 25 C CB -0.912 26.964 27.740 0.226 0.000 1.974 25 C HN 0.402 nan 8.230 nan 0.000 0.498 26 K N -0.108 120.319 120.400 0.045 0.000 2.505 26 K HA 0.018 4.337 4.320 -0.002 0.000 0.192 26 K C 0.129 176.731 176.600 0.003 0.000 1.025 26 K CA 0.459 56.762 56.287 0.026 0.000 1.086 26 K CB 0.049 32.565 32.500 0.026 0.000 0.840 26 K HN 0.376 nan 8.250 nan 0.000 0.514 27 T N 2.143 116.693 114.554 -0.007 0.000 2.963 27 T HA 0.159 4.508 4.350 -0.002 0.000 0.343 27 T C -2.140 172.549 174.700 -0.018 0.000 1.146 27 T CA -1.682 60.408 62.100 -0.017 0.000 1.016 27 T CB 1.546 70.394 68.868 -0.033 0.000 1.046 27 T HN -0.128 nan 8.240 nan 0.000 0.496 28 P HA -0.176 nan 4.420 nan 0.000 0.217 28 P C 1.771 179.062 177.300 -0.016 0.000 1.158 28 P CA 1.092 64.185 63.100 -0.012 0.000 0.887 28 P CB 0.060 31.755 31.700 -0.009 0.000 0.792 29 G N -1.438 107.351 108.800 -0.019 0.000 2.559 29 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.216 29 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.216 29 G C 1.050 175.934 174.900 -0.026 0.000 1.126 29 G CA 0.319 45.407 45.100 -0.021 0.000 0.778 29 G HN 0.271 nan 8.290 nan 0.000 0.543 30 L N 0.543 121.746 121.223 -0.033 0.000 2.959 30 L HA 0.266 4.605 4.340 -0.002 0.000 0.259 30 L C 0.730 177.577 176.870 -0.038 0.000 1.185 30 L CA -0.344 54.471 54.840 -0.041 0.000 0.998 30 L CB 0.560 42.581 42.059 -0.064 0.000 1.337 30 L HN -0.023 nan 8.230 nan 0.000 0.555 31 S N 0.129 115.812 115.700 -0.029 0.000 2.579 31 S HA 0.346 4.815 4.470 -0.002 0.000 0.275 31 S C 1.243 175.824 174.600 -0.033 0.000 1.345 31 S CA 0.838 59.021 58.200 -0.028 0.000 1.031 31 S CB 1.002 64.191 63.200 -0.018 0.000 0.892 31 S HN 0.622 nan 8.310 nan 0.000 0.529 32 G N 1.744 110.519 108.800 -0.042 0.000 2.159 32 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.256 32 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.256 32 G C 0.219 175.085 174.900 -0.056 0.000 0.977 32 G CA 0.256 45.329 45.100 -0.044 0.000 0.652 32 G HN 0.695 nan 8.290 nan 0.000 0.531 33 S N 0.267 115.925 115.700 -0.070 0.000 2.593 33 S HA 0.553 5.022 4.470 -0.002 0.000 0.269 33 S C 0.519 175.049 174.600 -0.116 0.000 1.334 33 S CA 0.567 58.725 58.200 -0.070 0.000 1.015 33 S CB 1.201 64.362 63.200 -0.066 0.000 0.912 33 S HN 0.433 nan 8.310 nan 0.000 0.541 34 T N 2.184 116.690 114.554 -0.081 0.000 2.770 34 T HA 0.442 4.791 4.350 -0.002 0.000 0.283 34 T C -0.609 174.045 174.700 -0.076 0.000 0.988 34 T CA -0.479 61.561 62.100 -0.101 0.000 0.957 34 T CB 0.909 69.753 68.868 -0.039 0.000 0.930 34 T HN 0.297 nan 8.240 nan 0.000 0.443 35 V N 4.200 124.029 119.914 -0.140 0.000 2.347 35 V HA 0.378 4.497 4.120 -0.002 0.000 0.280 35 V C 0.334 176.492 176.094 0.106 0.000 1.021 35 V CA -0.667 61.620 62.300 -0.022 0.000 0.847 35 V CB 1.523 33.322 31.823 -0.041 0.000 0.990 35 V HN 0.948 nan 8.190 nan 0.000 0.444 36 T N 7.106 121.728 114.554 0.113 0.000 2.749 36 T HA 0.569 4.918 4.350 -0.002 0.000 0.287 36 T C -0.205 174.579 174.700 0.141 0.000 0.970 36 T CA -0.223 61.954 62.100 0.129 0.000 0.980 36 T CB 0.511 69.437 68.868 0.097 0.000 0.924 36 T HN 0.342 nan 8.240 nan 0.000 0.456 37 L N 4.380 125.694 121.223 0.153 0.000 2.272 37 L HA 0.599 4.938 4.340 -0.002 0.000 0.289 37 L C 0.063 176.992 176.870 0.098 0.000 1.032 37 L CA -0.564 54.351 54.840 0.125 0.000 0.810 37 L CB 1.166 43.290 42.059 0.108 0.000 1.205 37 L HN 0.382 nan 8.230 nan 0.000 0.422 38 M N 4.230 123.889 119.600 0.099 0.000 2.464 38 M HA 0.501 4.980 4.480 -0.002 0.000 0.308 38 M C -1.911 174.446 176.300 0.094 0.000 1.127 38 M CA -0.029 55.327 55.300 0.093 0.000 0.913 38 M CB 2.291 34.952 32.600 0.100 0.000 1.689 38 M HN 0.648 nan 8.290 nan 0.000 0.445 39 D N 2.837 123.286 120.400 0.081 0.000 2.639 39 D HA 0.381 5.020 4.640 -0.002 0.000 0.271 39 D C 0.095 176.430 176.300 0.059 0.000 1.254 39 D CA -0.291 53.754 54.000 0.074 0.000 0.810 39 D CB 1.664 42.498 40.800 0.057 0.000 1.351 39 D HN 0.758 nan 8.370 nan 0.000 0.427 40 I N -1.985 118.610 120.570 0.042 0.000 3.968 40 I HA 0.318 4.487 4.170 -0.002 0.000 0.328 40 I C 0.370 176.498 176.117 0.017 0.000 1.290 40 I CA -0.042 61.273 61.300 0.025 0.000 1.163 40 I CB 0.470 38.470 38.000 -0.000 0.000 1.024 40 I HN -0.015 nan 8.210 nan 0.000 0.413 41 D N 2.954 123.366 120.400 0.020 0.000 2.456 41 D HA 0.047 4.686 4.640 -0.002 0.000 0.219 41 D C 0.989 177.299 176.300 0.017 0.000 1.126 41 D CA 0.038 54.048 54.000 0.016 0.000 0.890 41 D CB 1.255 42.064 40.800 0.016 0.000 1.025 41 D HN 0.302 nan 8.370 nan 0.000 0.511 42 E N 2.705 122.913 120.200 0.015 0.000 2.130 42 E HA -0.228 4.121 4.350 -0.002 0.000 0.196 42 E C 1.132 177.738 176.600 0.009 0.000 0.998 42 E CA 1.462 57.871 56.400 0.014 0.000 0.806 42 E CB 0.376 30.083 29.700 0.012 0.000 0.738 42 E HN 0.570 nan 8.360 nan 0.000 0.459 43 E N -0.115 120.088 120.200 0.006 0.000 2.017 43 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 43 E C 2.297 178.899 176.600 0.002 0.000 0.997 43 E CA 1.099 57.500 56.400 0.002 0.000 0.804 43 E CB -0.081 29.619 29.700 -0.001 0.000 0.757 43 E HN 0.212 nan 8.360 nan 0.000 0.448 44 R N 0.381 120.885 120.500 0.006 0.000 2.105 44 R HA -0.157 4.182 4.340 -0.002 0.000 0.239 44 R C 2.475 178.781 176.300 0.010 0.000 1.135 44 R CA 0.844 56.950 56.100 0.009 0.000 0.967 44 R CB -0.405 29.904 30.300 0.015 0.000 0.861 44 R HN 0.130 nan 8.270 nan 0.000 0.442 45 L N 1.542 122.772 121.223 0.012 0.000 1.994 45 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 45 L C 1.455 178.322 176.870 -0.005 0.000 1.071 45 L CA 1.951 56.798 54.840 0.012 0.000 0.745 45 L CB -0.511 41.561 42.059 0.021 0.000 0.892 45 L HN 0.033 nan 8.230 nan 0.000 0.431 46 D N -0.187 120.211 120.400 -0.005 0.000 2.144 46 D HA -0.154 4.485 4.640 -0.002 0.000 0.199 46 D C 2.170 178.456 176.300 -0.023 0.000 0.984 46 D CA 1.454 55.445 54.000 -0.014 0.000 0.834 46 D CB -0.128 40.668 40.800 -0.006 0.000 0.955 46 D HN 0.507 nan 8.370 nan 0.000 0.465 47 A N 0.853 123.664 122.820 -0.014 0.000 1.877 47 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 47 A C 2.225 179.796 177.584 -0.023 0.000 1.186 47 A CA 1.058 53.089 52.037 -0.011 0.000 0.620 47 A CB -0.633 18.367 19.000 -0.000 0.000 0.822 47 A HN 0.229 nan 8.150 nan 0.000 0.443 48 I N -0.381 120.171 120.570 -0.030 0.000 2.315 48 I HA -0.146 4.023 4.170 -0.002 0.000 0.248 48 I C 2.146 178.178 176.117 -0.141 0.000 1.117 48 I CA 1.037 62.303 61.300 -0.058 0.000 1.404 48 I CB -0.311 37.668 38.000 -0.036 0.000 1.071 48 I HN 0.327 nan 8.210 nan 0.000 0.419 49 L N -0.327 120.807 121.223 -0.148 0.000 2.042 49 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 49 L C 2.406 179.137 176.870 -0.231 0.000 1.076 49 L CA 1.954 56.644 54.840 -0.251 0.000 0.749 49 L CB -0.907 41.065 42.059 -0.144 0.000 0.893 49 L HN 0.232 nan 8.230 nan 0.000 0.432 50 T N -0.012 114.473 114.554 -0.115 0.000 2.708 50 T HA -0.164 4.185 4.350 -0.002 0.000 0.266 50 T C 1.854 176.523 174.700 -0.052 0.000 1.037 50 T CA 1.463 63.524 62.100 -0.064 0.000 1.146 50 T CB -0.166 68.689 68.868 -0.021 0.000 0.865 50 T HN 0.210 nan 8.240 nan 0.000 0.435 51 I N 1.092 121.636 120.570 -0.044 0.000 2.353 51 I HA -0.093 4.076 4.170 -0.002 0.000 0.248 51 I C 2.896 179.004 176.117 -0.015 0.000 1.119 51 I CA 0.895 62.196 61.300 0.003 0.000 1.417 51 I CB -0.450 37.570 38.000 0.033 0.000 1.078 51 I HN 0.183 nan 8.210 nan 0.000 0.421 52 A N 1.030 123.760 122.820 -0.152 0.000 1.898 52 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 52 A C 2.313 179.828 177.584 -0.115 0.000 1.181 52 A CA 1.501 53.415 52.037 -0.205 0.000 0.620 52 A CB -0.390 18.267 19.000 -0.571 0.000 0.819 52 A HN 0.291 nan 8.150 nan 0.000 0.442 53 K N -0.445 119.803 120.400 -0.253 0.000 2.057 53 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 53 K C 2.179 178.833 176.600 0.091 0.000 1.049 53 K CA 1.605 57.885 56.287 -0.011 0.000 0.931 53 K CB -0.111 32.360 32.500 -0.048 0.000 0.714 53 K HN 0.318 nan 8.250 nan 0.000 0.440 54 K N 0.825 121.262 120.400 0.060 0.000 2.026 54 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 54 K C 1.982 178.644 176.600 0.103 0.000 1.048 54 K CA 1.448 57.781 56.287 0.076 0.000 0.929 54 K CB -0.630 31.915 32.500 0.076 0.000 0.713 54 K HN 0.157 nan 8.250 nan 0.000 0.439 55 Y N 0.362 120.681 120.300 0.031 0.000 2.097 55 Y HA -0.238 4.312 4.550 -0.002 0.000 0.282 55 Y C 1.875 177.813 175.900 0.063 0.000 1.152 55 Y CA 2.082 60.206 58.100 0.040 0.000 1.136 55 Y CB -0.510 37.970 38.460 0.034 0.000 0.975 55 Y HN -0.090 nan 8.280 nan 0.000 0.498 56 V N 0.974 121.081 119.914 0.322 0.000 2.332 56 V HA -0.329 3.790 4.120 -0.002 0.000 0.248 56 V C 2.412 178.540 176.094 0.057 0.000 1.055 56 V CA 2.364 64.802 62.300 0.230 0.000 1.038 56 V CB -0.767 31.264 31.823 0.347 0.000 0.651 56 V HN 0.582 nan 8.190 nan 0.000 0.450 57 E N 0.217 120.452 120.200 0.058 0.000 2.046 57 E HA -0.279 4.070 4.350 -0.002 0.000 0.190 57 E C 2.254 178.832 176.600 -0.036 0.000 0.982 57 E CA 1.474 57.885 56.400 0.019 0.000 0.800 57 E CB -0.138 29.584 29.700 0.036 0.000 0.756 57 E HN 0.722 nan 8.360 nan 0.000 0.449 58 E N 0.228 120.384 120.200 -0.072 0.000 2.118 58 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 58 E C 1.962 178.463 176.600 -0.164 0.000 0.992 58 E CA 1.665 57.999 56.400 -0.110 0.000 0.804 58 E CB 0.119 29.744 29.700 -0.125 0.000 0.741 58 E HN 0.322 nan 8.360 nan 0.000 0.458 59 V N -3.305 116.453 119.914 -0.260 0.000 3.649 59 V HA 0.404 4.523 4.120 -0.002 0.000 0.275 59 V C 1.300 177.320 176.094 -0.122 0.000 1.281 59 V CA 0.551 62.703 62.300 -0.247 0.000 1.143 59 V CB -0.105 31.459 31.823 -0.432 0.000 0.892 59 V HN 0.336 nan 8.190 nan 0.000 0.441 60 G N -0.012 108.740 108.800 -0.080 0.000 2.162 60 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.260 60 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.260 60 G C 0.455 175.344 174.900 -0.018 0.000 0.976 60 G CA 0.371 45.448 45.100 -0.038 0.000 0.655 60 G HN 1.592 nan 8.290 nan 0.000 0.533 61 A N 0.240 123.054 122.820 -0.009 0.000 2.346 61 A HA 0.578 4.897 4.320 -0.002 0.000 0.252 61 A C 0.921 178.512 177.584 0.013 0.000 1.089 61 A CA 0.869 52.914 52.037 0.014 0.000 0.797 61 A CB 0.335 19.368 19.000 0.055 0.000 1.047 61 A HN 1.120 nan 8.150 nan 0.000 0.494 62 D N 0.014 120.413 120.400 -0.003 0.000 2.501 62 D HA 0.214 4.853 4.640 -0.002 0.000 0.226 62 D C -0.248 176.022 176.300 -0.050 0.000 1.198 62 D CA -0.299 53.693 54.000 -0.014 0.000 0.830 62 D CB -0.326 40.465 40.800 -0.014 0.000 1.014 62 D HN 0.358 nan 8.370 nan 0.000 0.496 63 L N 1.034 122.209 121.223 -0.080 0.000 2.490 63 L HA 0.135 4.475 4.340 -0.002 0.000 0.274 63 L C 0.437 177.120 176.870 -0.311 0.000 1.201 63 L CA 0.175 54.883 54.840 -0.219 0.000 0.869 63 L CB 0.581 42.458 42.059 -0.304 0.000 1.123 63 L HN 0.073 nan 8.230 nan 0.000 0.484 64 K N 4.088 124.282 120.400 -0.343 0.000 2.164 64 K HA 0.538 4.857 4.320 -0.002 0.000 0.258 64 K C -0.888 175.450 176.600 -0.436 0.000 0.951 64 K CA -0.475 55.659 56.287 -0.255 0.000 0.844 64 K CB 1.757 34.197 32.500 -0.100 0.000 1.099 64 K HN 0.149 nan 8.250 nan 0.000 0.435 65 F N 0.537 120.504 119.950 0.029 0.000 2.556 65 F HA 0.410 4.936 4.527 -0.002 0.000 0.327 65 F C 0.485 176.303 175.800 0.029 0.000 1.059 65 F CA -0.633 57.384 58.000 0.029 0.000 0.953 65 F CB 1.864 40.882 39.000 0.030 0.000 1.227 65 F HN 0.350 nan 8.300 nan 0.000 0.478 66 E N 0.940 121.289 120.200 0.248 0.000 2.340 66 E HA 0.334 4.683 4.350 -0.002 0.000 0.273 66 E C -1.425 175.260 176.600 0.142 0.000 0.891 66 E CA -1.213 55.277 56.400 0.150 0.000 0.757 66 E CB 3.328 33.088 29.700 0.100 0.000 1.231 66 E HN 0.419 nan 8.360 nan 0.000 0.439 67 K N 1.443 121.902 120.400 0.098 0.000 2.259 67 K HA 0.601 4.920 4.320 -0.002 0.000 0.252 67 K C -1.301 175.338 176.600 0.065 0.000 0.936 67 K CA -0.206 56.126 56.287 0.076 0.000 0.810 67 K CB 2.173 34.705 32.500 0.054 0.000 1.143 67 K HN 0.498 nan 8.250 nan 0.000 0.427 68 T N 2.726 117.318 114.554 0.063 0.000 2.886 68 T HA 0.346 4.695 4.350 -0.002 0.000 0.330 68 T C -0.452 174.284 174.700 0.059 0.000 1.488 68 T CA -0.600 61.535 62.100 0.058 0.000 1.054 68 T CB 1.143 70.047 68.868 0.060 0.000 1.348 68 T HN 0.717 nan 8.240 nan 0.000 0.489 69 M N 2.557 122.190 119.600 0.054 0.000 2.412 69 M HA 0.327 4.806 4.480 -0.002 0.000 0.315 69 M C 0.299 176.638 176.300 0.065 0.000 1.092 69 M CA -0.335 54.999 55.300 0.057 0.000 0.974 69 M CB 0.404 33.030 32.600 0.044 0.000 1.437 69 M HN 0.380 nan 8.290 nan 0.000 0.524 70 N N 1.215 119.953 118.700 0.063 0.000 2.372 70 N HA 0.166 4.905 4.740 -0.002 0.000 0.285 70 N C 0.263 175.813 175.510 0.066 0.000 1.008 70 N CA -0.205 52.882 53.050 0.062 0.000 0.880 70 N CB 1.998 40.513 38.487 0.047 0.000 1.239 70 N HN 0.085 nan 8.380 nan 0.000 0.484 71 L N 3.614 124.881 121.223 0.072 0.000 2.042 71 L HA -0.119 4.220 4.340 -0.002 0.000 0.210 71 L C 1.391 178.281 176.870 0.032 0.000 1.076 71 L CA 1.795 56.666 54.840 0.053 0.000 0.749 71 L CB -0.539 41.541 42.059 0.035 0.000 0.893 71 L HN 0.607 nan 8.230 nan 0.000 0.432 72 D N -0.472 119.945 120.400 0.029 0.000 2.144 72 D HA -0.175 4.464 4.640 -0.002 0.000 0.199 72 D C 1.776 178.092 176.300 0.027 0.000 0.984 72 D CA 1.319 55.331 54.000 0.020 0.000 0.834 72 D CB -0.174 40.637 40.800 0.018 0.000 0.955 72 D HN 0.397 nan 8.370 nan 0.000 0.465 73 D N -0.109 120.313 120.400 0.036 0.000 2.224 73 D HA -0.083 4.556 4.640 -0.002 0.000 0.205 73 D C 1.997 178.326 176.300 0.049 0.000 0.965 73 D CA 0.251 54.275 54.000 0.040 0.000 0.852 73 D CB 0.147 40.973 40.800 0.043 0.000 0.947 73 D HN 0.088 nan 8.370 nan 0.000 0.494 74 V N 0.509 120.456 119.914 0.055 0.000 3.129 74 V HA -0.024 4.095 4.120 -0.002 0.000 0.259 74 V C 1.845 177.977 176.094 0.064 0.000 1.116 74 V CA 0.632 62.972 62.300 0.067 0.000 1.127 74 V CB -0.021 31.850 31.823 0.080 0.000 0.742 74 V HN 0.066 nan 8.190 nan 0.000 0.474 75 I N -0.505 120.093 120.570 0.047 0.000 2.927 75 I HA 0.141 4.310 4.170 -0.002 0.000 0.268 75 I C 0.841 176.975 176.117 0.028 0.000 1.153 75 I CA 0.249 61.572 61.300 0.039 0.000 1.459 75 I CB 0.220 38.231 38.000 0.019 0.000 1.149 75 I HN 0.075 nan 8.210 nan 0.000 0.443 76 I N 2.881 123.465 120.570 0.023 0.000 2.741 76 I HA -0.163 4.006 4.170 -0.002 0.000 0.288 76 I C 0.597 176.727 176.117 0.021 0.000 1.192 76 I CA 0.859 62.169 61.300 0.016 0.000 1.426 76 I CB 0.152 38.161 38.000 0.016 0.000 1.367 76 I HN 0.373 nan 8.210 nan 0.000 0.563 77 D N 2.785 123.194 120.400 0.014 0.000 2.946 77 D HA -0.174 4.465 4.640 -0.002 0.000 0.202 77 D C 0.349 176.665 176.300 0.027 0.000 1.068 77 D CA 1.150 55.160 54.000 0.017 0.000 1.011 77 D CB -0.651 40.162 40.800 0.022 0.000 1.105 77 D HN 0.665 nan 8.370 nan 0.000 0.425 78 A N 0.573 123.413 122.820 0.033 0.000 2.407 78 A HA 0.246 4.565 4.320 -0.002 0.000 0.248 78 A C 1.094 178.690 177.584 0.020 0.000 1.082 78 A CA 0.289 52.358 52.037 0.053 0.000 0.785 78 A CB 0.579 19.624 19.000 0.076 0.000 1.020 78 A HN 0.020 nan 8.150 nan 0.000 0.489 79 D N 0.016 120.442 120.400 0.044 0.000 2.324 79 D HA 0.175 4.814 4.640 -0.002 0.000 0.212 79 D C -0.708 175.328 176.300 -0.439 0.000 0.984 79 D CA 1.316 55.252 54.000 -0.106 0.000 0.885 79 D CB 0.234 41.087 40.800 0.089 0.000 0.996 79 D HN 0.469 nan 8.370 nan 0.000 0.505 80 F N 0.147 120.191 119.950 0.156 0.000 2.581 80 F HA 0.354 4.880 4.527 -0.002 0.000 0.311 80 F C -0.451 175.444 175.800 0.159 0.000 1.113 80 F CA -1.003 57.117 58.000 0.201 0.000 0.935 80 F CB 2.270 41.374 39.000 0.174 0.000 1.232 80 F HN -0.448 nan 8.300 nan 0.000 0.445 81 V N 4.627 124.727 119.914 0.310 0.000 2.409 81 V HA 0.447 4.566 4.120 -0.002 0.000 0.290 81 V C -0.318 175.878 176.094 0.171 0.000 1.017 81 V CA -0.615 61.819 62.300 0.224 0.000 0.841 81 V CB 1.597 33.548 31.823 0.213 0.000 1.003 81 V HN 0.554 nan 8.190 nan 0.000 0.426 82 I N 4.378 125.033 120.570 0.142 0.000 2.321 82 I HA 0.396 4.565 4.170 -0.002 0.000 0.291 82 I C -0.092 176.045 176.117 0.034 0.000 0.998 82 I CA -0.327 61.019 61.300 0.076 0.000 1.227 82 I CB 1.479 39.549 38.000 0.117 0.000 1.368 82 I HN 0.525 nan 8.210 nan 0.000 0.466 83 N N 4.003 122.651 118.700 -0.087 0.000 2.469 83 N HA 0.203 4.942 4.740 -0.002 0.000 0.253 83 N C -0.019 175.449 175.510 -0.070 0.000 0.970 83 N CA -0.066 52.970 53.050 -0.022 0.000 0.940 83 N CB 1.309 39.819 38.487 0.038 0.000 1.128 83 N HN 0.548 nan 8.380 nan 0.000 0.503 84 T N 1.590 116.116 114.554 -0.048 0.000 3.145 84 T HA 0.434 4.783 4.350 -0.002 0.000 0.281 84 T C 0.042 174.728 174.700 -0.024 0.000 1.003 84 T CA -0.235 61.767 62.100 -0.163 0.000 0.901 84 T CB -0.371 68.224 68.868 -0.456 0.000 1.112 84 T HN 0.577 nan 8.240 nan 0.000 0.535 85 A N 1.765 124.645 122.820 0.100 0.000 2.425 85 A HA 0.671 4.990 4.320 -0.002 0.000 0.249 85 A C 0.071 177.725 177.584 0.117 0.000 1.084 85 A CA -0.285 51.834 52.037 0.137 0.000 0.781 85 A CB 0.091 19.248 19.000 0.263 0.000 1.019 85 A HN 0.631 nan 8.150 nan 0.000 0.490 86 M N 4.279 123.900 119.600 0.035 0.000 2.006 86 M HA 0.360 4.839 4.480 -0.002 0.000 0.314 86 M C -1.236 175.011 176.300 -0.088 0.000 0.926 86 M CA -0.477 54.810 55.300 -0.020 0.000 0.906 86 M CB 0.591 33.157 32.600 -0.056 0.000 1.422 86 M HN 0.406 nan 8.290 nan 0.000 0.397 87 V N 5.182 125.004 119.914 -0.154 0.000 2.557 87 V HA 0.224 4.343 4.120 -0.002 0.000 0.301 87 V C 1.305 177.272 176.094 -0.212 0.000 1.026 87 V CA 1.805 63.951 62.300 -0.257 0.000 1.137 87 V CB 0.280 31.877 31.823 -0.377 0.000 0.917 87 V HN 1.154 nan 8.190 nan 0.000 0.484 88 G N 3.244 111.943 108.800 -0.168 0.000 2.268 88 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.240 88 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.240 88 G C 1.056 175.977 174.900 0.035 0.000 1.010 88 G CA 0.279 45.334 45.100 -0.075 0.000 0.618 88 G HN 2.298 nan 8.290 nan 0.000 0.516 89 G N -0.489 108.296 108.800 -0.024 0.000 2.633 89 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.263 89 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.263 89 G C 0.314 175.179 174.900 -0.058 0.000 1.310 89 G CA 1.006 46.089 45.100 -0.027 0.000 0.914 89 G HN 1.340 nan 8.290 nan 0.000 0.569 90 H N -0.327 118.788 119.070 0.075 0.000 2.524 90 H HA 0.109 4.664 4.556 -0.002 0.000 0.282 90 H C 2.877 178.266 175.328 0.102 0.000 1.016 90 H CA 1.878 57.986 56.048 0.100 0.000 1.270 90 H CB -0.073 29.737 29.762 0.081 0.000 1.394 90 H HN 0.449 nan 8.280 nan 0.000 0.568 91 T N -0.212 114.450 114.554 0.180 0.000 2.777 91 T HA -0.198 4.151 4.350 -0.002 0.000 0.266 91 T C 1.630 176.413 174.700 0.138 0.000 1.040 91 T CA 1.284 63.470 62.100 0.144 0.000 1.141 91 T CB -0.431 68.509 68.868 0.120 0.000 0.868 91 T HN 0.401 nan 8.240 nan 0.000 0.444 92 Y N 1.875 122.203 120.300 0.046 0.000 2.163 92 Y HA -0.017 4.533 4.550 -0.001 0.000 0.288 92 Y C 2.010 177.958 175.900 0.080 0.000 1.136 92 Y CA 0.947 59.079 58.100 0.052 0.000 1.147 92 Y CB -0.580 37.890 38.460 0.017 0.000 0.987 92 Y HN 0.098 nan 8.280 nan 0.000 0.509 93 L N -0.126 121.073 121.223 -0.039 0.000 2.013 93 L HA -0.240 4.099 4.340 -0.002 0.000 0.212 93 L C 2.413 179.309 176.870 0.042 0.000 1.073 93 L CA 1.676 56.419 54.840 -0.162 0.000 0.753 93 L CB -0.572 41.338 42.059 -0.249 0.000 0.890 93 L HN 0.219 nan 8.230 nan 0.000 0.432 94 E N 0.211 120.469 120.200 0.096 0.000 2.107 94 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 94 E C 2.124 178.766 176.600 0.070 0.000 0.982 94 E CA 0.821 57.302 56.400 0.136 0.000 0.809 94 E CB -0.080 29.729 29.700 0.181 0.000 0.756 94 E HN 0.433 nan 8.360 nan 0.000 0.459 95 K N 0.503 120.909 120.400 0.010 0.000 2.032 95 K HA -0.102 4.217 4.320 -0.002 0.000 0.209 95 K C 2.218 178.794 176.600 -0.041 0.000 1.048 95 K CA 1.355 57.636 56.287 -0.010 0.000 0.927 95 K CB -0.216 32.269 32.500 -0.026 0.000 0.712 95 K HN -0.047 nan 8.250 nan 0.000 0.441 96 V N 1.262 121.088 119.914 -0.146 0.000 2.295 96 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 96 V C 2.411 178.507 176.094 0.004 0.000 1.049 96 V CA 1.699 63.933 62.300 -0.109 0.000 1.024 96 V CB -0.508 31.198 31.823 -0.195 0.000 0.648 96 V HN 0.323 nan 8.190 nan 0.000 0.447 97 R N -0.362 120.186 120.500 0.081 0.000 2.091 97 R HA -0.232 4.107 4.340 -0.002 0.000 0.238 97 R C 2.435 178.785 176.300 0.083 0.000 1.136 97 R CA 2.010 58.166 56.100 0.093 0.000 0.959 97 R CB -0.213 30.174 30.300 0.144 0.000 0.856 97 R HN 0.612 nan 8.270 nan 0.000 0.437 98 Q N -0.102 119.744 119.800 0.076 0.000 2.124 98 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 98 Q C 2.166 178.196 176.000 0.049 0.000 0.977 98 Q CA 1.509 57.351 55.803 0.065 0.000 0.850 98 Q CB -0.037 28.735 28.738 0.057 0.000 0.901 98 Q HN 0.443 nan 8.270 nan 0.000 0.429 99 I N 0.096 120.703 120.570 0.061 0.000 2.226 99 I HA -0.202 3.967 4.170 -0.002 0.000 0.245 99 I C 2.313 178.536 176.117 0.177 0.000 1.100 99 I CA 1.104 62.466 61.300 0.104 0.000 1.374 99 I CB -0.627 37.448 38.000 0.125 0.000 1.057 99 I HN 0.284 nan 8.210 nan 0.000 0.413 100 G N 0.575 109.462 108.800 0.145 0.000 2.459 100 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 100 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 100 G C 1.488 176.548 174.900 0.267 0.000 1.183 100 G CA 0.622 45.852 45.100 0.217 0.000 0.776 100 G HN 0.422 nan 8.290 nan 0.000 0.552 101 E N 0.202 120.499 120.200 0.161 0.000 2.153 101 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 101 E C 2.301 178.917 176.600 0.026 0.000 0.988 101 E CA 0.904 57.381 56.400 0.128 0.000 0.811 101 E CB -0.095 29.682 29.700 0.129 0.000 0.746 101 E HN 0.505 nan 8.360 nan 0.000 0.466 102 K N 0.462 120.822 120.400 -0.065 0.000 2.209 102 K HA -0.143 4.176 4.320 -0.002 0.000 0.204 102 K C 0.516 176.845 176.600 -0.451 0.000 1.048 102 K CA 1.027 57.140 56.287 -0.290 0.000 0.940 102 K CB 0.097 32.334 32.500 -0.439 0.000 0.729 102 K HN 0.129 nan 8.250 nan 0.000 0.451 103 Y N -0.133 120.214 120.300 0.078 0.000 2.708 103 Y HA 0.284 4.832 4.550 -0.004 0.000 0.287 103 Y C 0.892 176.729 175.900 -0.107 0.000 1.145 103 Y CA -0.076 58.053 58.100 0.049 0.000 1.249 103 Y CB 0.879 39.428 38.460 0.150 0.000 1.152 103 Y HN 0.255 nan 8.280 nan 0.000 0.532 104 G N -0.517 108.257 108.800 -0.044 0.000 2.143 104 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.248 104 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.248 104 G C -0.532 174.163 174.900 -0.342 0.000 0.991 104 G CA -0.323 44.654 45.100 -0.205 0.000 0.689 104 G HN 0.368 nan 8.290 nan 0.000 0.522 105 Y N 0.021 120.358 120.300 0.062 0.000 2.721 105 Y HA 0.478 5.028 4.550 -0.000 0.000 0.328 105 Y C 0.583 176.562 175.900 0.132 0.000 1.003 105 Y CA -1.676 56.456 58.100 0.054 0.000 1.275 105 Y CB 0.294 38.775 38.460 0.035 0.000 1.097 105 Y HN 0.294 nan 8.280 nan 0.000 0.514 106 Y N 4.782 125.143 120.300 0.102 0.000 2.721 106 Y HA 0.069 4.618 4.550 -0.001 0.000 0.329 106 Y C 0.845 176.886 175.900 0.235 0.000 1.211 106 Y CA -0.276 57.908 58.100 0.139 0.000 1.512 106 Y CB 0.354 38.881 38.460 0.111 0.000 1.249 106 Y HN 0.700 nan 8.280 nan 0.000 0.549 107 R N 2.184 122.649 120.500 -0.058 0.000 3.954 107 R HA -0.147 4.192 4.340 -0.002 0.000 0.422 107 R C 0.442 176.728 176.300 -0.022 0.000 1.091 107 R CA 0.923 56.923 56.100 -0.166 0.000 1.168 107 R CB -2.210 27.854 30.300 -0.394 0.000 1.752 107 R HN 1.844 nan 8.270 nan 0.000 0.547 108 G N -0.085 108.757 108.800 0.069 0.000 2.690 108 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.686 108 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.686 108 G C 0.898 175.774 174.900 -0.040 0.000 1.277 108 G CA -0.112 44.995 45.100 0.012 0.000 0.799 108 G HN 0.404 nan 8.290 nan 0.000 0.613 109 I N -2.572 117.882 120.570 -0.193 0.000 2.493 109 I HA 0.007 4.176 4.170 -0.002 0.000 0.254 109 I C 1.541 177.522 176.117 -0.226 0.000 1.160 109 I CA 1.795 62.894 61.300 -0.336 0.000 1.445 109 I CB -0.188 37.482 38.000 -0.551 0.000 1.086 109 I HN 0.451 nan 8.210 nan 0.000 0.433 110 D N 2.258 122.491 120.400 -0.277 0.000 2.312 110 D HA 0.074 4.713 4.640 -0.002 0.000 0.211 110 D C 1.095 177.362 176.300 -0.055 0.000 0.964 110 D CA 0.775 54.660 54.000 -0.191 0.000 0.877 110 D CB 0.236 40.681 40.800 -0.593 0.000 0.924 110 D HN 0.513 nan 8.370 nan 0.000 0.515 111 A N 1.428 124.210 122.820 -0.062 0.000 2.396 111 A HA 0.227 4.546 4.320 -0.002 0.000 0.279 111 A C 0.327 177.918 177.584 0.012 0.000 1.165 111 A CA -0.021 51.972 52.037 -0.072 0.000 0.824 111 A CB 0.662 19.611 19.000 -0.084 0.000 1.100 111 A HN -0.064 nan 8.150 nan 0.000 0.516 112 Q N 0.763 120.495 119.800 -0.112 0.000 2.544 112 Q HA 0.260 4.599 4.340 -0.002 0.000 0.291 112 Q C -0.539 175.238 176.000 -0.371 0.000 1.068 112 Q CA -0.765 55.003 55.803 -0.058 0.000 0.785 112 Q CB 1.587 30.355 28.738 0.051 0.000 1.481 112 Q HN 0.935 nan 8.270 nan 0.000 0.430 113 E N 0.889 120.866 120.200 -0.371 0.000 2.558 113 E HA -0.083 4.266 4.350 -0.002 0.000 0.255 113 E C -0.654 175.618 176.600 -0.547 0.000 0.968 113 E CA 0.325 56.318 56.400 -0.679 0.000 0.939 113 E CB 0.021 29.345 29.700 -0.627 0.000 0.921 113 E HN 0.461 nan 8.360 nan 0.000 0.477 114 F N 1.568 121.362 119.950 -0.260 0.000 2.871 114 F HA -0.275 4.252 4.527 -0.001 0.000 0.326 114 F C 0.183 175.882 175.800 -0.170 0.000 0.675 114 F CA 1.116 58.978 58.000 -0.230 0.000 1.188 114 F CB -2.080 36.637 39.000 -0.472 0.000 1.567 114 F HN 0.565 nan 8.300 nan 0.000 0.325 115 N N -0.027 118.630 118.700 -0.072 0.000 2.722 115 N HA 0.352 5.091 4.740 -0.002 0.000 0.242 115 N C 0.435 175.841 175.510 -0.174 0.000 1.398 115 N CA -0.158 52.847 53.050 -0.076 0.000 0.755 115 N CB 0.281 38.788 38.487 0.033 0.000 1.268 115 N HN -0.021 nan 8.380 nan 0.000 0.522 116 M N 0.115 119.552 119.600 -0.272 0.000 2.465 116 M HA 0.266 4.745 4.480 -0.002 0.000 0.249 116 M C 0.100 176.240 176.300 -0.266 0.000 1.130 116 M CA 0.136 55.200 55.300 -0.393 0.000 1.067 116 M CB 0.019 32.211 32.600 -0.679 0.000 1.394 116 M HN 0.117 nan 8.290 nan 0.000 0.483 117 V N 2.072 121.891 119.914 -0.159 0.000 2.506 117 V HA -0.096 4.023 4.120 -0.002 0.000 0.296 117 V C 1.531 177.568 176.094 -0.096 0.000 1.004 117 V CA 0.394 62.640 62.300 -0.091 0.000 1.150 117 V CB -0.045 31.790 31.823 0.020 0.000 0.911 117 V HN 0.438 nan 8.190 nan 0.000 0.476 118 S N 3.224 118.687 115.700 -0.395 0.000 2.440 118 S HA -0.143 4.326 4.470 -0.002 0.000 0.238 118 S C 1.214 175.582 174.600 -0.388 0.000 1.010 118 S CA 1.475 59.257 58.200 -0.696 0.000 0.972 118 S CB -0.239 61.788 63.200 -1.955 0.000 0.774 118 S HN 1.055 nan 8.310 nan 0.000 0.501 119 D N -1.152 119.201 120.400 -0.078 0.000 2.593 119 D HA 0.049 4.688 4.640 -0.002 0.000 0.241 119 D C -0.429 175.975 176.300 0.172 0.000 1.257 119 D CA -0.479 53.561 54.000 0.067 0.000 0.828 119 D CB -0.635 40.377 40.800 0.353 0.000 1.049 119 D HN 0.346 nan 8.370 nan 0.000 0.490 120 Y N 1.353 121.737 120.300 0.140 0.000 2.696 120 Y HA 0.230 4.779 4.550 -0.002 0.000 0.378 120 Y C -0.721 175.348 175.900 0.282 0.000 1.012 120 Y CA -1.056 57.160 58.100 0.194 0.000 1.396 120 Y CB -0.349 38.233 38.460 0.204 0.000 1.415 120 Y HN -0.173 nan 8.280 nan 0.000 0.569 121 Y N 0.399 120.756 120.300 0.095 0.000 2.480 121 Y HA 0.120 4.669 4.550 -0.001 0.000 0.338 121 Y C 1.656 177.565 175.900 0.014 0.000 1.220 121 Y CA 0.105 58.255 58.100 0.084 0.000 1.430 121 Y CB 0.946 39.460 38.460 0.090 0.000 1.311 121 Y HN 0.467 nan 8.280 nan 0.000 0.575 122 T N -2.681 111.940 114.554 0.112 0.000 2.993 122 T HA 0.173 4.522 4.350 -0.002 0.000 0.260 122 T C 0.790 175.237 174.700 -0.421 0.000 0.939 122 T CA 0.046 62.036 62.100 -0.183 0.000 0.886 122 T CB -0.271 68.412 68.868 -0.309 0.000 1.209 122 T HN 0.336 nan 8.240 nan 0.000 0.518 123 F N 2.100 122.086 119.950 0.061 0.000 2.577 123 F HA 0.311 4.838 4.527 -0.001 0.000 0.276 123 F C 2.615 178.471 175.800 0.093 0.000 1.032 123 F CA 0.496 58.530 58.000 0.057 0.000 1.297 123 F CB 0.165 39.141 39.000 -0.041 0.000 1.061 123 F HN 0.224 nan 8.300 nan 0.000 0.680 124 S N 0.302 116.151 115.700 0.248 0.000 2.527 124 S HA -0.053 4.416 4.470 -0.002 0.000 0.222 124 S C 0.834 175.693 174.600 0.432 0.000 0.985 124 S CA 0.427 58.786 58.200 0.266 0.000 0.921 124 S CB -0.885 62.393 63.200 0.130 0.000 0.772 124 S HN 0.401 nan 8.310 nan 0.000 0.529 125 N N 1.067 119.995 118.700 0.380 0.000 2.994 125 N HA 0.039 4.778 4.740 -0.002 0.000 0.306 125 N C 0.384 175.952 175.510 0.097 0.000 1.348 125 N CA -0.733 52.474 53.050 0.261 0.000 1.109 125 N CB -0.748 37.866 38.487 0.212 0.000 1.415 125 N HN 0.446 nan 8.380 nan 0.000 0.529 126 Y N 2.000 122.364 120.300 0.107 0.000 2.151 126 Y HA -0.255 4.294 4.550 -0.001 0.000 0.284 126 Y C 1.405 177.314 175.900 0.015 0.000 1.166 126 Y CA 1.886 60.073 58.100 0.146 0.000 1.163 126 Y CB -0.207 38.373 38.460 0.199 0.000 0.974 126 Y HN 0.180 nan 8.280 nan 0.000 0.511 127 N N 0.316 118.963 118.700 -0.089 0.000 2.166 127 N HA -0.207 4.532 4.740 -0.002 0.000 0.186 127 N C 1.821 177.120 175.510 -0.351 0.000 1.019 127 N CA 1.553 54.461 53.050 -0.236 0.000 0.856 127 N CB -0.545 37.806 38.487 -0.226 0.000 0.993 127 N HN 0.524 nan 8.380 nan 0.000 0.426 128 Q N 1.085 120.651 119.800 -0.390 0.000 2.046 128 Q HA 0.047 4.386 4.340 -0.002 0.000 0.200 128 Q C 2.093 177.499 176.000 -0.990 0.000 0.975 128 Q CA 1.089 56.553 55.803 -0.565 0.000 0.836 128 Q CB -0.326 28.125 28.738 -0.479 0.000 0.896 128 Q HN 0.330 nan 8.270 nan 0.000 0.428 129 L N 0.310 121.003 121.223 -0.883 0.000 2.042 129 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 129 L C 2.450 178.828 176.870 -0.821 0.000 1.076 129 L CA 1.546 55.773 54.840 -1.023 0.000 0.749 129 L CB -0.587 40.877 42.059 -0.992 0.000 0.893 129 L HN 0.208 nan 8.230 nan 0.000 0.432 130 K N -0.287 119.790 120.400 -0.538 0.000 2.097 130 K HA -0.250 4.069 4.320 -0.002 0.000 0.206 130 K C 2.093 178.622 176.600 -0.118 0.000 1.049 130 K CA 1.556 57.706 56.287 -0.229 0.000 0.933 130 K CB -0.542 31.719 32.500 -0.398 0.000 0.717 130 K HN 0.156 nan 8.250 nan 0.000 0.442 131 Y N -0.006 120.102 120.300 -0.320 0.000 2.242 131 Y HA -0.135 4.414 4.550 -0.001 0.000 0.291 131 Y C 1.584 177.473 175.900 -0.018 0.000 1.137 131 Y CA 1.221 59.224 58.100 -0.162 0.000 1.181 131 Y CB -0.310 38.053 38.460 -0.161 0.000 0.989 131 Y HN 0.003 nan 8.280 nan 0.000 0.527 132 F N -1.008 118.873 119.950 -0.115 0.000 2.069 132 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 132 F C 2.596 178.193 175.800 -0.339 0.000 1.113 132 F CA 1.254 59.125 58.000 -0.215 0.000 1.214 132 F CB -1.576 37.305 39.000 -0.198 0.000 0.978 132 F HN -0.165 nan 8.300 nan 0.000 0.474 133 V N 0.219 120.089 119.914 -0.074 0.000 2.343 133 V HA -0.263 3.856 4.120 -0.002 0.000 0.247 133 V C 2.062 178.078 176.094 -0.130 0.000 1.051 133 V CA 2.074 64.304 62.300 -0.116 0.000 1.036 133 V CB -0.601 31.204 31.823 -0.030 0.000 0.654 133 V HN 0.192 nan 8.190 nan 0.000 0.451 134 D N -0.088 120.245 120.400 -0.112 0.000 2.144 134 D HA -0.104 4.535 4.640 -0.002 0.000 0.199 134 D C 2.039 178.226 176.300 -0.188 0.000 0.984 134 D CA 1.236 55.167 54.000 -0.115 0.000 0.834 134 D CB -0.158 40.608 40.800 -0.057 0.000 0.955 134 D HN 0.403 nan 8.370 nan 0.000 0.465 135 I N 0.984 121.381 120.570 -0.287 0.000 2.202 135 I HA -0.232 3.937 4.170 -0.002 0.000 0.242 135 I C 2.454 178.406 176.117 -0.276 0.000 1.091 135 I CA 0.980 62.106 61.300 -0.290 0.000 1.368 135 I CB -0.187 37.638 38.000 -0.291 0.000 1.058 135 I HN -0.077 nan 8.210 nan 0.000 0.410 136 A N 0.684 123.266 122.820 -0.396 0.000 1.908 136 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 136 A C 2.342 179.798 177.584 -0.213 0.000 1.181 136 A CA 1.416 53.220 52.037 -0.388 0.000 0.627 136 A CB -0.433 18.295 19.000 -0.454 0.000 0.818 136 A HN 0.231 nan 8.150 nan 0.000 0.445 137 R N -0.004 120.397 120.500 -0.165 0.000 2.096 137 R HA -0.049 4.290 4.340 -0.002 0.000 0.235 137 R C 1.947 178.192 176.300 -0.092 0.000 1.127 137 R CA 1.520 57.555 56.100 -0.108 0.000 0.968 137 R CB -0.569 29.683 30.300 -0.079 0.000 0.861 137 R HN 0.610 nan 8.270 nan 0.000 0.440 138 K N 0.202 120.544 120.400 -0.097 0.000 2.097 138 K HA 0.007 4.326 4.320 -0.002 0.000 0.205 138 K C 2.177 178.739 176.600 -0.063 0.000 1.050 138 K CA 0.896 57.141 56.287 -0.070 0.000 0.938 138 K CB -0.073 32.387 32.500 -0.068 0.000 0.718 138 K HN 0.114 nan 8.250 nan 0.000 0.442 139 I N 0.993 121.516 120.570 -0.079 0.000 2.163 139 I HA -0.282 3.887 4.170 -0.002 0.000 0.240 139 I C 2.613 178.688 176.117 -0.071 0.000 1.081 139 I CA 1.290 62.553 61.300 -0.062 0.000 1.353 139 I CB -0.318 37.646 38.000 -0.060 0.000 1.054 139 I HN 0.292 nan 8.210 nan 0.000 0.407 140 E N 1.709 121.856 120.200 -0.088 0.000 2.070 140 E HA -0.335 4.014 4.350 -0.002 0.000 0.197 140 E C 2.232 178.794 176.600 -0.063 0.000 1.004 140 E CA 1.914 58.265 56.400 -0.082 0.000 0.805 140 E CB -0.054 29.595 29.700 -0.086 0.000 0.744 140 E HN 0.362 nan 8.360 nan 0.000 0.451 141 K N -0.033 120.334 120.400 -0.055 0.000 2.031 141 K HA -0.088 4.231 4.320 -0.002 0.000 0.205 141 K C 2.220 178.799 176.600 -0.035 0.000 1.049 141 K CA 1.183 57.446 56.287 -0.042 0.000 0.939 141 K CB 0.039 32.517 32.500 -0.036 0.000 0.717 141 K HN 0.208 nan 8.250 nan 0.000 0.438 142 L N -0.355 120.847 121.223 -0.034 0.000 2.253 142 L HA 0.105 4.444 4.340 -0.002 0.000 0.205 142 L C 0.389 177.244 176.870 -0.025 0.000 1.078 142 L CA 0.222 55.047 54.840 -0.024 0.000 0.805 142 L CB 0.527 42.576 42.059 -0.017 0.000 0.963 142 L HN -0.051 nan 8.230 nan 0.000 0.459 143 S N -0.150 115.530 115.700 -0.034 0.000 2.359 143 S HA 0.220 4.689 4.470 -0.002 0.000 0.148 143 S C -1.885 172.679 174.600 -0.060 0.000 1.610 143 S CA -0.687 57.490 58.200 -0.038 0.000 1.274 143 S CB 0.951 64.136 63.200 -0.025 0.000 1.380 143 S HN 0.003 nan 8.310 nan 0.000 0.380 144 P HA -0.153 nan 4.420 nan 0.000 0.218 144 P C 0.703 177.931 177.300 -0.120 0.000 1.146 144 P CA 1.250 64.298 63.100 -0.088 0.000 0.813 144 P CB 0.171 31.826 31.700 -0.074 0.000 0.778 145 K N -0.893 119.438 120.400 -0.115 0.000 2.374 145 K HA 0.290 4.609 4.320 -0.002 0.000 0.196 145 K C 1.142 177.623 176.600 -0.198 0.000 1.023 145 K CA -0.326 55.870 56.287 -0.153 0.000 1.103 145 K CB -0.180 32.258 32.500 -0.105 0.000 0.848 145 K HN 0.091 nan 8.250 nan 0.000 0.528 146 A N 0.577 123.300 122.820 -0.162 0.000 2.386 146 A HA 0.330 4.649 4.320 -0.002 0.000 0.248 146 A C -0.839 176.647 177.584 -0.164 0.000 1.082 146 A CA -0.336 51.602 52.037 -0.166 0.000 0.789 146 A CB 0.126 19.080 19.000 -0.075 0.000 1.025 146 A HN 0.248 nan 8.150 nan 0.000 0.490 147 W N -0.019 121.109 121.300 -0.286 0.000 2.365 147 W HA 0.452 5.111 4.660 -0.002 0.000 0.316 147 W C -0.377 176.206 176.519 0.106 0.000 1.164 147 W CA 0.426 57.738 57.345 -0.055 0.000 1.204 147 W CB 0.753 30.250 29.460 0.060 0.000 1.213 147 W HN 0.600 nan 8.180 nan 0.000 0.539 148 Y N 4.504 124.938 120.300 0.223 0.000 2.353 148 Y HA 0.490 5.039 4.550 -0.002 0.000 0.340 148 Y C -1.132 174.879 175.900 0.185 0.000 0.972 148 Y CA -0.988 57.195 58.100 0.139 0.000 1.157 148 Y CB 0.358 38.822 38.460 0.007 0.000 1.157 148 Y HN 0.182 nan 8.280 nan 0.000 0.495 149 L N 6.526 127.582 121.223 -0.278 0.000 2.283 149 L HA 0.321 4.660 4.340 -0.002 0.000 0.281 149 L C -0.422 176.157 176.870 -0.485 0.000 1.033 149 L CA -0.475 54.244 54.840 -0.202 0.000 0.848 149 L CB 1.211 43.405 42.059 0.225 0.000 1.226 149 L HN 0.654 nan 8.230 nan 0.000 0.429 150 Q N 2.401 121.843 119.800 -0.596 0.000 2.323 150 Q HA 0.497 4.836 4.340 -0.002 0.000 0.257 150 Q C 0.462 176.338 176.000 -0.206 0.000 1.022 150 Q CA 0.460 55.942 55.803 -0.535 0.000 0.919 150 Q CB 1.288 29.751 28.738 -0.457 0.000 1.220 150 Q HN 0.735 nan 8.270 nan 0.000 0.427 151 A N 3.806 126.540 122.820 -0.144 0.000 2.108 151 A HA 0.538 4.857 4.320 -0.002 0.000 0.206 151 A C 0.816 178.328 177.584 -0.119 0.000 1.212 151 A CA 0.431 52.439 52.037 -0.048 0.000 0.843 151 A CB -0.003 18.910 19.000 -0.146 0.000 0.902 151 A HN 0.767 nan 8.150 nan 0.000 0.477 152 A N 0.984 123.718 122.820 -0.144 0.000 2.386 152 A HA 0.486 4.805 4.320 -0.002 0.000 0.248 152 A C -0.238 177.317 177.584 -0.049 0.000 1.082 152 A CA -0.454 51.554 52.037 -0.048 0.000 0.789 152 A CB 0.004 19.061 19.000 0.096 0.000 1.025 152 A HN 0.418 nan 8.150 nan 0.000 0.490 153 N N 1.652 120.344 118.700 -0.013 0.000 2.515 153 N HA 0.414 5.153 4.740 -0.002 0.000 0.279 153 N C -2.699 172.776 175.510 -0.058 0.000 1.164 153 N CA -1.375 51.554 53.050 -0.201 0.000 0.982 153 N CB 0.746 39.100 38.487 -0.222 0.000 1.170 153 N HN 0.424 nan 8.380 nan 0.000 0.474 154 P HA 0.244 nan 4.420 nan 0.000 0.287 154 P C 0.733 177.805 177.300 -0.380 0.000 1.294 154 P CA -0.207 62.362 63.100 -0.886 0.000 0.776 154 P CB 0.916 32.206 31.700 -0.683 0.000 0.889 155 I N 2.951 123.338 120.570 -0.304 0.000 2.202 155 I HA -0.218 3.951 4.170 -0.002 0.000 0.242 155 I C 2.122 178.287 176.117 0.079 0.000 1.091 155 I CA 1.282 62.528 61.300 -0.090 0.000 1.368 155 I CB -0.483 37.486 38.000 -0.051 0.000 1.058 155 I HN 0.235 nan 8.210 nan 0.000 0.410 156 F N 2.420 122.414 119.950 0.073 0.000 2.010 156 F HA -0.254 4.272 4.527 -0.002 0.000 0.296 156 F C 2.394 178.210 175.800 0.027 0.000 1.146 156 F CA 1.979 60.022 58.000 0.071 0.000 1.181 156 F CB -0.787 38.303 39.000 0.150 0.000 0.965 156 F HN -0.023 nan 8.300 nan 0.000 0.480 157 E N 0.161 120.273 120.200 -0.148 0.000 2.097 157 E HA -0.115 4.234 4.350 -0.002 0.000 0.196 157 E C 2.486 178.995 176.600 -0.151 0.000 1.000 157 E CA 1.523 57.744 56.400 -0.298 0.000 0.804 157 E CB -1.135 28.428 29.700 -0.228 0.000 0.740 157 E HN 0.561 nan 8.360 nan 0.000 0.454 158 G N -0.525 108.248 108.800 -0.045 0.000 2.421 158 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.216 158 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.216 158 G C 1.677 176.513 174.900 -0.107 0.000 1.171 158 G CA 1.393 46.487 45.100 -0.010 0.000 0.775 158 G HN 0.273 nan 8.290 nan 0.000 0.543 159 T N 0.851 115.346 114.554 -0.099 0.000 2.821 159 T HA -0.072 4.277 4.350 -0.002 0.000 0.267 159 T C 2.626 177.309 174.700 -0.028 0.000 1.046 159 T CA 1.676 63.747 62.100 -0.050 0.000 1.139 159 T CB -0.393 68.455 68.868 -0.033 0.000 0.871 159 T HN 0.272 nan 8.240 nan 0.000 0.454 160 T N 2.502 117.036 114.554 -0.033 0.000 2.777 160 T HA -0.020 4.329 4.350 -0.002 0.000 0.266 160 T C 1.902 176.563 174.700 -0.066 0.000 1.040 160 T CA 0.827 62.901 62.100 -0.043 0.000 1.141 160 T CB -0.447 68.351 68.868 -0.117 0.000 0.868 160 T HN 0.149 nan 8.240 nan 0.000 0.444 161 L N 1.449 122.613 121.223 -0.098 0.000 2.012 161 L HA -0.044 4.295 4.340 -0.002 0.000 0.210 161 L C 2.417 179.238 176.870 -0.082 0.000 1.073 161 L CA 1.636 56.416 54.840 -0.101 0.000 0.748 161 L CB -0.865 41.087 42.059 -0.179 0.000 0.891 161 L HN 0.068 nan 8.230 nan 0.000 0.431 162 V N -0.043 119.815 119.914 -0.093 0.000 2.295 162 V HA -0.292 3.827 4.120 -0.002 0.000 0.246 162 V C 2.724 178.768 176.094 -0.084 0.000 1.049 162 V CA 2.197 64.427 62.300 -0.116 0.000 1.024 162 V CB -1.327 30.392 31.823 -0.173 0.000 0.648 162 V HN 0.781 nan 8.190 nan 0.000 0.447 163 T N -1.506 113.016 114.554 -0.054 0.000 2.867 163 T HA -0.196 4.153 4.350 -0.002 0.000 0.268 163 T C 1.933 176.611 174.700 -0.036 0.000 1.057 163 T CA 1.200 63.275 62.100 -0.042 0.000 1.136 163 T CB -0.327 68.530 68.868 -0.020 0.000 0.874 163 T HN 0.406 nan 8.240 nan 0.000 0.466 164 R N 0.913 121.395 120.500 -0.030 0.000 2.153 164 R HA 0.055 4.394 4.340 -0.002 0.000 0.218 164 R C 2.664 178.952 176.300 -0.019 0.000 1.072 164 R CA 1.594 57.683 56.100 -0.018 0.000 0.990 164 R CB -0.137 30.158 30.300 -0.009 0.000 0.889 164 R HN 0.700 nan 8.270 nan 0.000 0.452 165 T N -3.840 110.697 114.554 -0.029 0.000 2.969 165 T HA 0.214 4.563 4.350 -0.002 0.000 0.250 165 T C 0.462 175.137 174.700 -0.041 0.000 1.021 165 T CA -0.222 61.864 62.100 -0.022 0.000 1.003 165 T CB 0.584 69.452 68.868 0.001 0.000 1.040 165 T HN -0.185 nan 8.240 nan 0.000 0.492 166 V N 4.105 123.979 119.914 -0.067 0.000 2.487 166 V HA 0.480 4.599 4.120 -0.002 0.000 0.298 166 V C -2.441 173.599 176.094 -0.090 0.000 1.028 166 V CA -2.184 60.065 62.300 -0.086 0.000 0.860 166 V CB 1.939 33.688 31.823 -0.124 0.000 0.991 166 V HN 0.181 nan 8.190 nan 0.000 0.427 167 P HA 0.289 nan 4.420 nan 0.000 0.230 167 P C -0.551 176.678 177.300 -0.119 0.000 1.791 167 P CA 0.250 63.295 63.100 -0.091 0.000 1.020 167 P CB -0.188 31.468 31.700 -0.073 0.000 1.977 168 I N -2.537 117.949 120.570 -0.140 0.000 3.239 168 I HA 0.567 4.736 4.170 -0.002 0.000 0.314 168 I C -0.612 175.365 176.117 -0.234 0.000 1.126 168 I CA -1.952 59.240 61.300 -0.181 0.000 0.973 168 I CB 2.357 40.263 38.000 -0.157 0.000 1.252 168 I HN -0.270 nan 8.210 nan 0.000 0.463 169 K N 2.146 122.316 120.400 -0.384 0.000 2.297 169 K HA 0.698 5.017 4.320 -0.002 0.000 0.286 169 K C -0.692 175.746 176.600 -0.270 0.000 1.053 169 K CA -0.373 55.547 56.287 -0.613 0.000 0.940 169 K CB 1.415 33.004 32.500 -1.518 0.000 1.019 169 K HN 0.758 nan 8.250 nan 0.000 0.475 170 A N 2.462 125.246 122.820 -0.060 0.000 2.455 170 A HA 0.645 4.964 4.320 -0.002 0.000 0.300 170 A C -1.541 176.126 177.584 0.139 0.000 1.040 170 A CA -0.724 51.412 52.037 0.165 0.000 0.697 170 A CB 1.902 21.006 19.000 0.173 0.000 1.265 170 A HN 0.461 nan 8.150 nan 0.000 0.407 171 V N 1.030 120.976 119.914 0.053 0.000 3.087 171 V HA 0.893 5.012 4.120 -0.002 0.000 0.306 171 V C 0.070 175.914 176.094 -0.417 0.000 1.187 171 V CA 0.359 62.528 62.300 -0.219 0.000 0.999 171 V CB 2.326 33.887 31.823 -0.437 0.000 1.049 171 V HN 1.701 nan 8.190 nan 0.000 0.431 172 G N 3.286 111.810 108.800 -0.460 0.000 2.420 172 G HA2 0.743 4.702 3.960 -0.002 0.000 0.331 172 G HA3 0.743 4.702 3.960 -0.002 0.000 0.331 172 G C -1.650 172.938 174.900 -0.520 0.000 1.168 172 G CA -0.371 44.497 45.100 -0.387 0.000 0.936 172 G HN 0.494 nan 8.290 nan 0.000 0.479 176 G N 1.698 110.481 108.800 -0.029 0.000 2.547 176 G HA2 -0.437 3.522 3.960 -0.002 0.000 0.221 176 G HA3 -0.437 3.522 3.960 -0.002 0.000 0.221 176 G C 1.453 176.363 174.900 0.016 0.000 1.140 176 G CA 1.848 46.968 45.100 0.033 0.000 0.760 176 G HN 0.847 nan 8.290 nan 0.000 0.583 177 H N -2.108 116.985 119.070 0.039 0.000 2.518 177 H HA -0.009 4.546 4.556 -0.002 0.000 0.289 177 H C 1.769 176.938 175.328 -0.266 0.000 1.051 177 H CA 0.945 56.916 56.048 -0.129 0.000 1.280 177 H CB -0.581 29.113 29.762 -0.115 0.000 1.380 177 H HN 0.407 nan 8.280 nan 0.000 0.566 178 Y N 1.370 121.335 120.300 -0.558 0.000 2.680 178 Y HA 0.044 4.593 4.550 -0.002 0.000 0.303 178 Y C 2.476 178.194 175.900 -0.305 0.000 1.166 178 Y CA 0.635 58.487 58.100 -0.415 0.000 1.344 178 Y CB -0.245 38.014 38.460 -0.336 0.000 1.002 178 Y HN 0.543 nan 8.280 nan 0.000 0.537 179 G N -0.929 107.767 108.800 -0.173 0.000 2.448 179 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.218 179 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.218 179 G C 1.741 176.459 174.900 -0.303 0.000 1.135 179 G CA 0.880 45.867 45.100 -0.189 0.000 0.784 179 G HN 0.300 nan 8.290 nan 0.000 0.543 180 V N 1.393 121.046 119.914 -0.436 0.000 2.392 180 V HA -0.206 3.913 4.120 -0.002 0.000 0.249 180 V C 2.900 178.703 176.094 -0.484 0.000 1.059 180 V CA 1.596 63.538 62.300 -0.598 0.000 1.051 180 V CB -0.353 30.874 31.823 -0.993 0.000 0.658 180 V HN 0.289 nan 8.190 nan 0.000 0.455 181 M N -0.534 118.838 119.600 -0.379 0.000 2.296 181 M HA -0.141 4.338 4.480 -0.002 0.000 0.265 181 M C 2.127 178.319 176.300 -0.181 0.000 1.064 181 M CA 1.440 56.600 55.300 -0.233 0.000 1.109 181 M CB -1.113 31.412 32.600 -0.125 0.000 1.396 181 M HN 0.554 nan 8.290 nan 0.000 0.430 182 E N 0.717 120.803 120.200 -0.190 0.000 2.107 182 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 182 E C 2.014 178.471 176.600 -0.239 0.000 0.982 182 E CA 0.791 57.091 56.400 -0.166 0.000 0.809 182 E CB 0.091 29.712 29.700 -0.133 0.000 0.756 182 E HN 0.470 nan 8.360 nan 0.000 0.459 183 I N 0.509 120.886 120.570 -0.320 0.000 2.179 183 I HA -0.247 3.922 4.170 -0.002 0.000 0.242 183 I C 2.415 178.353 176.117 -0.299 0.000 1.088 183 I CA 0.633 61.692 61.300 -0.402 0.000 1.357 183 I CB -0.216 37.469 38.000 -0.526 0.000 1.051 183 I HN 0.057 nan 8.210 nan 0.000 0.409 184 V N 0.984 120.758 119.914 -0.234 0.000 2.255 184 V HA -0.294 3.825 4.120 -0.002 0.000 0.247 184 V C 2.421 178.454 176.094 -0.103 0.000 1.051 184 V CA 2.056 64.296 62.300 -0.101 0.000 1.018 184 V CB -0.644 31.141 31.823 -0.063 0.000 0.641 184 V HN 0.451 nan 8.190 nan 0.000 0.445 185 E N -0.320 119.815 120.200 -0.109 0.000 2.077 185 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 185 E C 2.234 178.783 176.600 -0.085 0.000 0.989 185 E CA 0.925 57.280 56.400 -0.076 0.000 0.800 185 E CB -0.173 29.491 29.700 -0.060 0.000 0.746 185 E HN 0.472 nan 8.360 nan 0.000 0.452 186 K N 0.535 120.842 120.400 -0.155 0.000 2.283 186 K HA -0.055 4.264 4.320 -0.002 0.000 0.202 186 K C 1.921 178.439 176.600 -0.137 0.000 1.048 186 K CA 0.662 56.839 56.287 -0.183 0.000 0.948 186 K CB 0.033 32.263 32.500 -0.449 0.000 0.742 186 K HN 0.244 nan 8.250 nan 0.000 0.458 187 L N -0.101 121.036 121.223 -0.144 0.000 2.592 187 L HA 0.119 4.458 4.340 -0.002 0.000 0.227 187 L C 0.867 177.703 176.870 -0.056 0.000 1.127 187 L CA 0.229 55.031 54.840 -0.063 0.000 0.884 187 L CB -0.247 41.766 42.059 -0.078 0.000 1.065 187 L HN 0.275 nan 8.230 nan 0.000 0.457 188 G N 1.280 110.051 108.800 -0.050 0.000 2.221 188 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.265 188 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.265 188 G C 0.018 174.872 174.900 -0.077 0.000 1.041 188 G CA 0.044 45.123 45.100 -0.036 0.000 0.807 188 G HN 0.267 nan 8.290 nan 0.000 0.502 189 L N -0.379 120.770 121.223 -0.123 0.000 2.334 189 L HA 0.510 4.849 4.340 -0.002 0.000 0.275 189 L C 0.682 177.563 176.870 0.018 0.000 1.036 189 L CA -1.023 53.716 54.840 -0.169 0.000 0.807 189 L CB 1.118 42.935 42.059 -0.404 0.000 1.231 189 L HN 0.139 nan 8.230 nan 0.000 0.438 190 E N 1.667 121.958 120.200 0.151 0.000 2.257 190 E HA 0.019 4.368 4.350 -0.002 0.000 0.278 190 E C 0.226 176.924 176.600 0.163 0.000 1.049 190 E CA -0.154 56.334 56.400 0.146 0.000 0.876 190 E CB 1.139 30.934 29.700 0.158 0.000 1.035 190 E HN 0.573 nan 8.360 nan 0.000 0.419 191 E N 2.649 122.916 120.200 0.112 0.000 2.097 191 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 191 E C 1.205 177.899 176.600 0.157 0.000 1.000 191 E CA 1.004 57.480 56.400 0.127 0.000 0.804 191 E CB 0.129 29.881 29.700 0.086 0.000 0.740 191 E HN 0.434 nan 8.360 nan 0.000 0.454 192 E N 0.601 120.870 120.200 0.114 0.000 2.338 192 E HA -0.121 4.229 4.350 -0.002 0.000 0.197 192 E C 1.486 178.133 176.600 0.078 0.000 1.007 192 E CA 0.714 57.166 56.400 0.086 0.000 0.849 192 E CB 0.064 29.795 29.700 0.052 0.000 0.774 192 E HN 0.093 nan 8.360 nan 0.000 0.506 193 K N 0.366 120.833 120.400 0.112 0.000 2.393 193 K HA 0.137 4.456 4.320 -0.002 0.000 0.193 193 K C 0.355 177.024 176.600 0.114 0.000 1.026 193 K CA -0.045 56.276 56.287 0.056 0.000 1.064 193 K CB 0.505 33.023 32.500 0.029 0.000 0.833 193 K HN -0.055 nan 8.250 nan 0.000 0.521 194 V N 2.388 122.443 119.914 0.236 0.000 2.465 194 V HA 0.092 4.211 4.120 -0.002 0.000 0.279 194 V C -0.274 175.967 176.094 0.245 0.000 1.045 194 V CA -0.977 61.506 62.300 0.306 0.000 0.938 194 V CB 1.528 33.599 31.823 0.413 0.000 0.986 194 V HN 0.058 nan 8.190 nan 0.000 0.467 195 D N 6.135 126.642 120.400 0.179 0.000 2.454 195 D HA 0.314 4.953 4.640 -0.002 0.000 0.225 195 D C -0.553 175.859 176.300 0.187 0.000 1.081 195 D CA -0.482 53.561 54.000 0.071 0.000 0.864 195 D CB 0.521 41.325 40.800 0.008 0.000 1.040 195 D HN 0.553 nan 8.370 nan 0.000 0.517 196 W N 2.892 124.245 121.300 0.088 0.000 2.820 196 W HA 0.683 5.342 4.660 -0.002 0.000 0.350 196 W C -1.270 175.276 176.519 0.046 0.000 1.116 196 W CA -1.109 56.297 57.345 0.101 0.000 1.146 196 W CB 0.915 30.423 29.460 0.080 0.000 1.433 196 W HN 0.281 nan 8.180 nan 0.000 0.561 197 Q N 1.715 121.739 119.800 0.374 0.000 2.391 197 Q HA 0.515 4.854 4.340 -0.002 0.000 0.279 197 Q C -1.547 174.680 176.000 0.379 0.000 1.028 197 Q CA -0.618 55.313 55.803 0.212 0.000 0.836 197 Q CB 3.234 32.007 28.738 0.057 0.000 1.414 197 Q HN 0.570 nan 8.270 nan 0.000 0.397 198 V N -0.993 119.124 119.914 0.339 0.000 3.001 198 V HA 1.099 5.218 4.120 -0.002 0.000 0.314 198 V C -1.197 174.999 176.094 0.171 0.000 1.099 198 V CA -0.238 62.211 62.300 0.248 0.000 0.989 198 V CB 1.628 33.579 31.823 0.213 0.000 1.040 198 V HN 0.948 nan 8.190 nan 0.000 0.434 199 A N 0.615 123.531 122.820 0.160 0.000 2.594 199 A HA 1.026 5.345 4.320 -0.002 0.000 0.296 199 A C -0.055 177.619 177.584 0.151 0.000 1.061 199 A CA 0.192 52.305 52.037 0.126 0.000 0.689 199 A CB 1.152 20.221 19.000 0.115 0.000 1.280 199 A HN 2.736 nan 8.150 nan 0.000 0.406 200 G N -0.935 107.916 108.800 0.085 0.000 2.470 200 G HA2 0.602 4.561 3.960 -0.002 0.000 0.145 200 G HA3 0.602 4.561 3.960 -0.002 0.000 0.145 200 G C -0.474 174.391 174.900 -0.058 0.000 1.223 200 G CA 0.858 46.005 45.100 0.078 0.000 1.058 200 G HN 2.293 nan 8.290 nan 0.000 0.469 201 V N -1.432 118.395 119.914 -0.146 0.000 3.158 201 V HA 0.769 4.888 4.120 -0.002 0.000 0.315 201 V C 0.491 176.433 176.094 -0.254 0.000 1.148 201 V CA -0.655 61.401 62.300 -0.406 0.000 1.042 201 V CB 1.605 32.772 31.823 -1.094 0.000 1.101 201 V HN 1.035 nan 8.190 nan 0.000 0.448 202 N N 0.706 119.264 118.700 -0.237 0.000 2.412 202 N HA -0.007 4.732 4.740 -0.002 0.000 0.258 202 N C 0.488 175.944 175.510 -0.090 0.000 1.236 202 N CA 1.072 54.060 53.050 -0.104 0.000 0.882 202 N CB -0.245 38.209 38.487 -0.055 0.000 1.066 202 N HN 1.043 nan 8.380 nan 0.000 0.465 203 H N 0.613 119.623 119.070 -0.101 0.000 2.921 203 H HA -0.170 4.385 4.556 -0.002 0.000 0.281 203 H C 0.381 175.631 175.328 -0.130 0.000 1.165 203 H CA 0.364 56.321 56.048 -0.153 0.000 1.151 203 H CB -1.218 28.374 29.762 -0.283 0.000 1.311 203 H HN 0.716 nan 8.280 nan 0.000 0.361 204 G N 0.749 109.546 108.800 -0.005 0.000 5.102 204 G HA2 0.434 4.393 3.960 -0.002 0.000 0.212 204 G HA3 0.434 4.393 3.960 -0.002 0.000 0.212 204 G C 0.094 174.973 174.900 -0.036 0.000 0.832 204 G CA -0.040 45.100 45.100 0.067 0.000 0.718 204 G HN 0.367 nan 8.290 nan 0.000 0.506 205 I N -3.444 116.973 120.570 -0.255 0.000 2.607 205 I HA 0.917 5.086 4.170 -0.002 0.000 0.305 205 I C -0.907 174.883 176.117 -0.546 0.000 0.995 205 I CA -1.604 59.588 61.300 -0.180 0.000 1.148 205 I CB 1.586 39.551 38.000 -0.059 0.000 1.323 205 I HN -0.021 nan 8.210 nan 0.000 0.461 206 W N 4.175 125.422 121.300 -0.090 0.000 2.844 206 W HA 0.506 5.165 4.660 -0.002 0.000 0.340 206 W C -0.842 175.688 176.519 0.019 0.000 1.093 206 W CA -0.816 56.487 57.345 -0.070 0.000 1.212 206 W CB 1.564 30.960 29.460 -0.107 0.000 1.422 206 W HN 0.315 nan 8.180 nan 0.000 0.515 207 L N 5.222 126.581 121.223 0.228 0.000 2.415 207 L HA 0.108 4.447 4.340 -0.002 0.000 0.269 207 L C 1.417 178.498 176.870 0.353 0.000 1.244 207 L CA 0.316 55.284 54.840 0.212 0.000 1.113 207 L CB -0.774 41.320 42.059 0.059 0.000 1.352 207 L HN 0.535 nan 8.230 nan 0.000 0.433 208 N N 3.091 121.974 118.700 0.304 0.000 2.331 208 N HA -0.128 4.611 4.740 -0.002 0.000 0.180 208 N C 0.554 176.243 175.510 0.298 0.000 1.019 208 N CA 0.532 53.748 53.050 0.277 0.000 0.881 208 N CB 0.178 38.784 38.487 0.199 0.000 0.972 208 N HN 0.551 nan 8.380 nan 0.000 0.435 209 R N -0.526 120.156 120.500 0.303 0.000 2.575 209 R HA 0.317 4.656 4.340 -0.002 0.000 0.293 209 R C -2.068 174.457 176.300 0.374 0.000 0.983 209 R CA -0.596 55.678 56.100 0.291 0.000 0.887 209 R CB 1.106 31.517 30.300 0.185 0.000 1.184 209 R HN 0.037 nan 8.270 nan 0.000 0.445 210 F N 5.036 125.046 119.950 0.100 0.000 3.228 210 F HA 0.460 4.986 4.527 -0.001 0.000 0.385 210 F C -1.403 174.392 175.800 -0.008 0.000 1.247 210 F CA -0.643 57.334 58.000 -0.039 0.000 1.211 210 F CB 0.761 39.495 39.000 -0.443 0.000 1.719 210 F HN 0.486 nan 8.300 nan 0.000 0.630 211 R N 3.576 124.047 120.500 -0.047 0.000 2.803 211 R HA 0.609 4.948 4.340 -0.002 0.000 0.276 211 R C -2.034 174.216 176.300 -0.084 0.000 0.978 211 R CA -1.162 54.869 56.100 -0.115 0.000 0.939 211 R CB 2.942 33.237 30.300 -0.008 0.000 1.179 211 R HN 0.531 nan 8.270 nan 0.000 0.472 212 Y N 1.978 122.138 120.300 -0.233 0.000 2.362 212 Y HA 0.191 4.740 4.550 -0.002 0.000 0.326 212 Y C -0.889 174.949 175.900 -0.102 0.000 1.083 212 Y CA -0.908 57.092 58.100 -0.167 0.000 1.073 212 Y CB 1.265 39.583 38.460 -0.236 0.000 1.211 212 Y HN 0.716 nan 8.280 nan 0.000 0.433 213 N N 4.499 122.862 118.700 -0.561 0.000 2.746 213 N HA -0.171 4.568 4.740 -0.002 0.000 0.250 213 N C 0.803 176.201 175.510 -0.186 0.000 1.055 213 N CA 1.669 54.465 53.050 -0.423 0.000 0.699 213 N CB -1.118 37.080 38.487 -0.482 0.000 0.919 213 N HN 1.581 nan 8.380 nan 0.000 0.548 214 G N -2.069 106.651 108.800 -0.134 0.000 2.166 214 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.260 214 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.260 214 G C 0.466 175.339 174.900 -0.045 0.000 0.986 214 G CA 0.965 46.020 45.100 -0.075 0.000 0.683 214 G HN 1.063 nan 8.290 nan 0.000 0.527 215 G N -1.075 107.701 108.800 -0.040 0.000 2.672 215 G HA2 0.556 4.515 3.960 -0.002 0.000 0.292 215 G HA3 0.556 4.515 3.960 -0.002 0.000 0.292 215 G C -0.647 174.244 174.900 -0.015 0.000 1.375 215 G CA -0.127 44.966 45.100 -0.012 0.000 0.890 215 G HN 0.605 nan 8.290 nan 0.000 0.476 216 N N 0.042 118.750 118.700 0.013 0.000 2.447 216 N HA 0.328 5.067 4.740 -0.002 0.000 0.263 216 N C 1.007 176.490 175.510 -0.045 0.000 1.226 216 N CA 0.477 53.543 53.050 0.026 0.000 0.906 216 N CB 1.516 40.070 38.487 0.112 0.000 1.060 216 N HN 0.562 nan 8.380 nan 0.000 0.468 217 A N 4.014 126.681 122.820 -0.256 0.000 2.275 217 A HA 0.061 4.380 4.320 -0.002 0.000 0.212 217 A C 1.158 178.569 177.584 -0.288 0.000 1.201 217 A CA 0.008 51.764 52.037 -0.470 0.000 0.843 217 A CB -0.497 17.804 19.000 -1.166 0.000 0.873 217 A HN 0.774 nan 8.150 nan 0.000 0.492 218 Y N 0.751 121.066 120.300 0.025 0.000 2.256 218 Y HA -0.114 4.435 4.550 -0.002 0.000 0.288 218 Y C -0.548 175.456 175.900 0.173 0.000 1.155 218 Y CA 2.009 60.237 58.100 0.214 0.000 1.203 218 Y CB -1.267 37.364 38.460 0.287 0.000 0.980 218 Y HN 0.321 nan 8.280 nan 0.000 0.530 219 P HA -0.174 nan 4.420 nan 0.000 0.219 219 P C 1.472 178.870 177.300 0.164 0.000 1.146 219 P CA 1.480 64.696 63.100 0.193 0.000 0.808 219 P CB -0.074 31.703 31.700 0.127 0.000 0.779 220 L N -1.710 119.578 121.223 0.109 0.000 2.093 220 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 220 L C 2.290 179.270 176.870 0.183 0.000 1.085 220 L CA 0.903 55.799 54.840 0.093 0.000 0.755 220 L CB -0.940 41.107 42.059 -0.021 0.000 0.904 220 L HN 0.030 nan 8.230 nan 0.000 0.435 221 L N -0.067 121.291 121.223 0.225 0.000 2.056 221 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 221 L C 2.049 179.124 176.870 0.342 0.000 1.078 221 L CA 1.831 56.828 54.840 0.262 0.000 0.749 221 L CB -0.689 41.485 42.059 0.191 0.000 0.901 221 L HN 0.170 nan 8.230 nan 0.000 0.433 222 D N -0.114 120.489 120.400 0.337 0.000 2.123 222 D HA -0.209 4.430 4.640 -0.002 0.000 0.196 222 D C 2.130 178.566 176.300 0.227 0.000 0.992 222 D CA 1.293 55.479 54.000 0.310 0.000 0.833 222 D CB -0.025 40.938 40.800 0.272 0.000 0.954 222 D HN 0.230 nan 8.370 nan 0.000 0.455 223 K N 0.027 120.546 120.400 0.198 0.000 2.063 223 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 223 K C 1.762 178.450 176.600 0.147 0.000 1.048 223 K CA 0.750 57.123 56.287 0.143 0.000 0.928 223 K CB -0.618 31.957 32.500 0.125 0.000 0.713 223 K HN 0.265 nan 8.250 nan 0.000 0.442 224 W N 0.933 122.272 121.300 0.064 0.000 2.358 224 W HA -0.123 4.536 4.660 -0.002 0.000 0.303 224 W C 1.468 178.024 176.519 0.062 0.000 1.208 224 W CA 1.491 58.869 57.345 0.055 0.000 1.274 224 W CB -0.149 29.339 29.460 0.046 0.000 1.138 224 W HN -0.020 nan 8.180 nan 0.000 0.515 225 I N 0.555 121.259 120.570 0.223 0.000 2.226 225 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 225 I C 2.262 178.316 176.117 -0.106 0.000 1.100 225 I CA 1.832 63.161 61.300 0.049 0.000 1.374 225 I CB -0.620 37.535 38.000 0.258 0.000 1.057 225 I HN 0.051 nan 8.210 nan 0.000 0.413 226 E N 0.560 120.744 120.200 -0.028 0.000 2.072 226 E HA -0.224 4.125 4.350 -0.002 0.000 0.191 226 E C 2.015 178.551 176.600 -0.107 0.000 0.985 226 E CA 1.294 57.669 56.400 -0.041 0.000 0.801 226 E CB -0.030 29.675 29.700 0.009 0.000 0.750 226 E HN 0.551 nan 8.360 nan 0.000 0.452 227 E N 0.033 120.143 120.200 -0.150 0.000 2.216 227 E HA 0.002 4.351 4.350 -0.002 0.000 0.192 227 E C 1.505 177.942 176.600 -0.270 0.000 0.973 227 E CA 0.568 56.869 56.400 -0.166 0.000 0.851 227 E CB 0.347 29.985 29.700 -0.102 0.000 0.804 227 E HN 0.021 nan 8.360 nan 0.000 0.477 228 K N -0.163 119.914 120.400 -0.539 0.000 2.425 228 K HA 0.083 4.402 4.320 -0.002 0.000 0.201 228 K C 2.003 178.161 176.600 -0.737 0.000 1.128 228 K CA 0.576 56.484 56.287 -0.631 0.000 1.000 228 K CB 0.680 32.738 32.500 -0.737 0.000 0.961 228 K HN -0.029 nan 8.250 nan 0.000 0.555 229 S N 2.499 117.605 115.700 -0.991 0.000 2.420 229 S HA -0.214 4.255 4.470 -0.002 0.000 0.237 229 S C 1.984 176.502 174.600 -0.137 0.000 1.023 229 S CA 1.278 59.109 58.200 -0.614 0.000 0.991 229 S CB -0.255 62.713 63.200 -0.387 0.000 0.792 229 S HN 0.202 nan 8.310 nan 0.000 0.488 230 K N 1.822 122.132 120.400 -0.150 0.000 2.211 230 K HA -0.134 4.185 4.320 -0.002 0.000 0.204 230 K C 0.623 177.225 176.600 0.003 0.000 1.047 230 K CA 1.677 57.933 56.287 -0.052 0.000 0.935 230 K CB -0.822 31.636 32.500 -0.070 0.000 0.728 230 K HN 0.444 nan 8.250 nan 0.000 0.452 231 D N -0.258 120.138 120.400 -0.007 0.000 2.349 231 D HA -0.018 4.621 4.640 -0.002 0.000 0.214 231 D C 0.021 176.380 176.300 0.098 0.000 1.063 231 D CA -0.231 53.784 54.000 0.026 0.000 0.847 231 D CB -0.270 40.529 40.800 -0.002 0.000 0.933 231 D HN 0.259 nan 8.370 nan 0.000 0.513 232 W N 2.762 124.071 121.300 0.015 0.000 2.223 232 W HA 0.090 4.748 4.660 -0.002 0.000 0.334 232 W C -0.214 176.353 176.519 0.080 0.000 1.334 232 W CA 0.285 57.700 57.345 0.117 0.000 1.246 232 W CB 0.393 29.978 29.460 0.208 0.000 1.184 232 W HN -0.343 nan 8.180 nan 0.000 0.563 233 K N 7.282 127.044 120.400 -1.063 0.000 2.525 233 K HA 0.356 4.675 4.320 -0.002 0.000 0.254 233 K C -2.524 173.342 176.600 -1.224 0.000 0.934 233 K CA -1.783 53.874 56.287 -1.050 0.000 0.802 233 K CB 2.144 34.385 32.500 -0.432 0.000 1.295 233 K HN 0.208 nan 8.250 nan 0.000 0.433 234 P HA 0.157 nan 4.420 nan 0.000 0.282 234 P C -0.687 176.609 177.300 -0.006 0.000 1.249 234 P CA -0.285 62.612 63.100 -0.338 0.000 0.806 234 P CB 1.246 32.958 31.700 0.020 0.000 0.984 235 E N 1.483 121.693 120.200 0.018 0.000 2.318 235 E HA -0.016 4.333 4.350 -0.002 0.000 0.193 235 E C 0.326 176.915 176.600 -0.018 0.000 0.998 235 E CA 0.530 56.965 56.400 0.059 0.000 0.859 235 E CB 0.007 29.718 29.700 0.018 0.000 0.812 235 E HN 0.608 nan 8.360 nan 0.000 0.492 236 N N -2.093 116.418 118.700 -0.314 0.000 3.020 236 N HA 0.117 4.856 4.740 -0.002 0.000 0.248 236 N C -2.756 172.032 175.510 -1.204 0.000 1.480 236 N CA -1.501 50.824 53.050 -1.209 0.000 0.874 236 N CB 0.913 38.912 38.487 -0.813 0.000 1.433 236 N HN -0.395 nan 8.380 nan 0.000 0.530 237 P HA -0.007 nan 4.420 nan 0.000 0.218 237 P C 0.193 177.171 177.300 -0.537 0.000 1.146 237 P CA 1.329 63.857 63.100 -0.954 0.000 0.813 237 P CB -0.061 30.968 31.700 -1.117 0.000 0.778 238 F N -2.017 117.747 119.950 -0.310 0.000 2.776 238 F HA 0.108 4.635 4.527 -0.001 0.000 0.300 238 F C 1.309 177.087 175.800 -0.037 0.000 1.116 238 F CA 0.129 58.054 58.000 -0.125 0.000 1.375 238 F CB -0.761 38.173 39.000 -0.110 0.000 1.109 238 F HN -0.104 nan 8.300 nan 0.000 0.585 239 N N 1.126 119.902 118.700 0.127 0.000 3.243 239 N HA -0.060 4.679 4.740 -0.002 0.000 0.310 239 N C -0.100 175.619 175.510 0.347 0.000 1.313 239 N CA 0.029 53.185 53.050 0.178 0.000 1.204 239 N CB -0.165 38.385 38.487 0.106 0.000 1.483 239 N HN 0.188 nan 8.380 nan 0.000 0.553 240 D N 0.592 121.174 120.400 0.303 0.000 2.462 240 D HA -0.042 4.597 4.640 -0.002 0.000 0.221 240 D C 1.391 177.770 176.300 0.131 0.000 1.173 240 D CA 0.018 54.224 54.000 0.344 0.000 0.831 240 D CB 0.724 41.763 40.800 0.400 0.000 1.001 240 D HN 0.428 nan 8.370 nan 0.000 0.499 241 Q N 0.431 120.281 119.800 0.084 0.000 2.181 241 Q HA -0.044 4.296 4.340 -0.002 0.000 0.205 241 Q C 1.128 177.036 176.000 -0.152 0.000 0.980 241 Q CA 1.261 57.033 55.803 -0.051 0.000 0.862 241 Q CB 0.009 28.698 28.738 -0.081 0.000 0.905 241 Q HN 0.299 nan 8.270 nan 0.000 0.429 242 L N 0.500 121.607 121.223 -0.193 0.000 3.110 242 L HA 0.323 4.662 4.340 -0.002 0.000 0.266 242 L C 0.143 176.422 176.870 -0.984 0.000 1.257 242 L CA -0.321 54.265 54.840 -0.423 0.000 1.038 242 L CB 0.340 42.165 42.059 -0.390 0.000 1.395 242 L HN 0.063 nan 8.230 nan 0.000 0.566 243 S N -1.466 113.667 115.700 -0.945 0.000 2.624 243 S HA 0.300 4.769 4.470 -0.002 0.000 0.263 243 S C -1.778 172.445 174.600 -0.628 0.000 1.287 243 S CA -0.972 56.455 58.200 -1.288 0.000 0.990 243 S CB 0.820 63.679 63.200 -0.569 0.000 0.950 243 S HN -0.097 nan 8.310 nan 0.000 0.561 244 P HA -0.031 nan 4.420 nan 0.000 0.216 244 P C 1.605 178.886 177.300 -0.031 0.000 1.150 244 P CA 1.848 64.848 63.100 -0.166 0.000 0.837 244 P CB -0.271 31.309 31.700 -0.200 0.000 0.786 245 A N 0.177 122.844 122.820 -0.255 0.000 1.865 245 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 245 A C 2.336 179.834 177.584 -0.143 0.000 1.191 245 A CA 2.405 54.087 52.037 -0.592 0.000 0.623 245 A CB -1.680 16.717 19.000 -1.006 0.000 0.826 245 A HN 0.193 nan 8.150 nan 0.000 0.444 246 A N -0.184 122.572 122.820 -0.107 0.000 1.883 246 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 246 A C 2.018 179.664 177.584 0.104 0.000 1.186 246 A CA 1.763 53.797 52.037 -0.005 0.000 0.624 246 A CB -0.559 18.389 19.000 -0.087 0.000 0.822 246 A HN 0.411 nan 8.150 nan 0.000 0.444 247 I N 0.421 121.038 120.570 0.079 0.000 2.208 247 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 247 I C 2.116 178.404 176.117 0.284 0.000 1.097 247 I CA 2.099 63.532 61.300 0.221 0.000 1.363 247 I CB -1.524 36.571 38.000 0.158 0.000 1.051 247 I HN 0.420 nan 8.210 nan 0.000 0.413 248 D N 0.315 120.853 120.400 0.230 0.000 2.144 248 D HA -0.179 4.460 4.640 -0.002 0.000 0.199 248 D C 2.341 178.829 176.300 0.314 0.000 0.984 248 D CA 1.183 55.340 54.000 0.260 0.000 0.834 248 D CB 0.056 41.017 40.800 0.268 0.000 0.955 248 D HN 0.215 nan 8.370 nan 0.000 0.465 249 M N -0.991 118.838 119.600 0.382 0.000 2.132 249 M HA -0.112 4.367 4.480 -0.002 0.000 0.263 249 M C 1.864 178.541 176.300 0.629 0.000 1.065 249 M CA 0.981 56.625 55.300 0.573 0.000 1.122 249 M CB -0.353 32.584 32.600 0.561 0.000 1.365 249 M HN 0.154 nan 8.290 nan 0.000 0.411 250 Y N 1.314 121.823 120.300 0.348 0.000 2.165 250 Y HA -0.202 4.347 4.550 -0.002 0.000 0.286 250 Y C 2.200 178.216 175.900 0.194 0.000 1.155 250 Y CA 1.664 59.930 58.100 0.276 0.000 1.164 250 Y CB -0.414 38.161 38.460 0.192 0.000 0.978 250 Y HN 0.050 nan 8.280 nan 0.000 0.513 251 R N -1.268 119.196 120.500 -0.060 0.000 2.075 251 R HA -0.147 4.192 4.340 -0.002 0.000 0.232 251 R C 2.213 178.454 176.300 -0.099 0.000 1.126 251 R CA 1.734 57.706 56.100 -0.213 0.000 0.963 251 R CB -0.700 29.585 30.300 -0.025 0.000 0.858 251 R HN 0.438 nan 8.270 nan 0.000 0.435 252 F N -0.220 119.669 119.950 -0.102 0.000 2.098 252 F HA -0.140 4.386 4.527 -0.001 0.000 0.294 252 F C 1.523 177.141 175.800 -0.305 0.000 1.107 252 F CA 1.312 59.182 58.000 -0.216 0.000 1.234 252 F CB -0.184 38.635 39.000 -0.302 0.000 1.002 252 F HN -0.087 nan 8.300 nan 0.000 0.472 253 Y N 0.193 120.505 120.300 0.021 0.000 2.395 253 Y HA 0.188 4.737 4.550 -0.002 0.000 0.293 253 Y C 2.239 178.011 175.900 -0.213 0.000 1.123 253 Y CA 0.916 58.913 58.100 -0.172 0.000 1.227 253 Y CB -0.500 37.825 38.460 -0.225 0.000 1.012 253 Y HN 0.290 nan 8.280 nan 0.000 0.552 254 G N -0.283 108.482 108.800 -0.058 0.000 2.213 254 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.236 254 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.236 254 G C -0.134 174.760 174.900 -0.011 0.000 0.991 254 G CA 0.088 45.105 45.100 -0.138 0.000 0.629 254 G HN 0.482 nan 8.290 nan 0.000 0.517 255 V N -2.837 117.216 119.914 0.232 0.000 3.007 255 V HA 0.882 5.001 4.120 -0.002 0.000 0.311 255 V C 0.117 176.579 176.094 0.614 0.000 1.120 255 V CA -1.116 61.378 62.300 0.324 0.000 0.980 255 V CB 1.921 33.926 31.823 0.304 0.000 1.033 255 V HN 0.433 nan 8.190 nan 0.000 0.429 256 M N 5.269 125.140 119.600 0.453 0.000 2.219 256 M HA 0.480 4.959 4.480 -0.002 0.000 0.353 256 M C -2.404 173.922 176.300 0.043 0.000 1.304 256 M CA -1.651 53.785 55.300 0.226 0.000 1.115 256 M CB 0.878 33.464 32.600 -0.024 0.000 1.664 256 M HN 0.626 nan 8.290 nan 0.000 0.459 257 P HA 0.194 nan 4.420 nan 0.000 0.275 257 P C -1.108 175.854 177.300 -0.562 0.000 1.228 257 P CA -0.168 62.287 63.100 -1.075 0.000 0.786 257 P CB 0.719 31.734 31.700 -1.142 0.000 0.927 258 I N 1.321 121.556 120.570 -0.558 0.000 2.433 258 I HA 0.394 4.563 4.170 -0.002 0.000 0.292 258 I C 1.347 177.311 176.117 -0.255 0.000 1.001 258 I CA 0.267 61.368 61.300 -0.331 0.000 1.119 258 I CB 0.517 38.362 38.000 -0.257 0.000 1.289 258 I HN 0.760 nan 8.210 nan 0.000 0.438 259 G N 6.958 115.649 108.800 -0.181 0.000 2.556 259 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.283 259 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.283 259 G C 0.598 175.423 174.900 -0.125 0.000 1.177 259 G CA 0.340 45.370 45.100 -0.117 0.000 0.978 259 G HN 0.574 nan 8.290 nan 0.000 0.554 260 D N 0.683 120.983 120.400 -0.167 0.000 2.351 260 D HA -0.042 4.597 4.640 -0.002 0.000 0.216 260 D C 2.449 178.641 176.300 -0.180 0.000 0.968 260 D CA 1.578 55.434 54.000 -0.239 0.000 0.899 260 D CB -0.389 40.017 40.800 -0.656 0.000 0.907 260 D HN 0.445 nan 8.370 nan 0.000 0.514 261 T N 0.683 115.117 114.554 -0.199 0.000 2.803 261 T HA -0.106 4.243 4.350 -0.002 0.000 0.269 261 T C 2.313 176.920 174.700 -0.155 0.000 1.052 261 T CA 0.497 62.451 62.100 -0.244 0.000 1.136 261 T CB -0.119 68.389 68.868 -0.600 0.000 0.864 261 T HN 0.053 nan 8.240 nan 0.000 0.467 262 V N 1.536 121.388 119.914 -0.104 0.000 2.343 262 V HA -0.187 3.932 4.120 -0.002 0.000 0.247 262 V C 2.534 178.809 176.094 0.302 0.000 1.051 262 V CA 1.603 63.951 62.300 0.080 0.000 1.036 262 V CB -0.591 31.288 31.823 0.094 0.000 0.654 262 V HN 0.417 nan 8.190 nan 0.000 0.451 263 R N 0.571 121.165 120.500 0.158 0.000 2.115 263 R HA -0.049 4.290 4.340 -0.002 0.000 0.230 263 R C 0.806 177.178 176.300 0.120 0.000 1.111 263 R CA 0.992 57.142 56.100 0.084 0.000 0.976 263 R CB -0.318 29.927 30.300 -0.092 0.000 0.870 263 R HN 0.443 nan 8.270 nan 0.000 0.445 264 N N 1.664 120.425 118.700 0.102 0.000 3.254 264 N HA 0.009 4.748 4.740 -0.002 0.000 0.308 264 N C -0.502 175.243 175.510 0.391 0.000 1.281 264 N CA 0.106 53.240 53.050 0.141 0.000 1.212 264 N CB 0.533 39.101 38.487 0.135 0.000 1.478 264 N HN 0.214 nan 8.380 nan 0.000 0.548 265 S N -1.181 114.741 115.700 0.370 0.000 2.719 265 S HA 0.541 5.010 4.470 -0.002 0.000 0.285 265 S C 0.736 175.435 174.600 0.165 0.000 1.137 265 S CA -0.743 57.711 58.200 0.423 0.000 1.012 265 S CB 0.906 64.302 63.200 0.328 0.000 1.134 265 S HN 0.297 nan 8.310 nan 0.000 0.544 266 S N -0.768 114.922 115.700 -0.017 0.000 2.641 266 S HA 0.184 4.653 4.470 -0.002 0.000 0.261 266 S C 0.393 174.842 174.600 -0.252 0.000 1.257 266 S CA -0.596 57.399 58.200 -0.343 0.000 0.983 266 S CB -0.531 62.520 63.200 -0.248 0.000 0.990 266 S HN 0.834 nan 8.310 nan 0.000 0.572 267 W N 0.471 121.688 121.300 -0.139 0.000 2.468 267 W HA 0.051 4.711 4.660 0.001 0.000 0.262 267 W C 2.755 179.297 176.519 0.039 0.000 1.241 267 W CA 0.645 57.995 57.345 0.008 0.000 1.232 267 W CB -0.150 29.302 29.460 -0.014 0.000 1.124 267 W HN 0.751 nan 8.180 nan 0.000 0.597 268 R N -0.258 120.280 120.500 0.063 0.000 2.103 268 R HA -0.243 4.096 4.340 -0.002 0.000 0.242 268 R C 1.361 177.706 176.300 0.076 0.000 1.142 268 R CA 1.824 57.917 56.100 -0.012 0.000 0.960 268 R CB -0.650 29.494 30.300 -0.260 0.000 0.858 268 R HN 0.201 nan 8.270 nan 0.000 0.439 269 Y N -1.172 119.056 120.300 -0.121 0.000 2.490 269 Y HA 0.084 4.633 4.550 -0.002 0.000 0.281 269 Y C 0.824 176.632 175.900 -0.154 0.000 1.174 269 Y CA 0.243 58.167 58.100 -0.292 0.000 1.295 269 Y CB 0.070 38.202 38.460 -0.548 0.000 1.062 269 Y HN 0.189 nan 8.280 nan 0.000 0.522 270 H N -1.333 117.998 119.070 0.435 0.000 2.649 270 H HA 0.300 4.855 4.556 -0.002 0.000 0.258 270 H C 1.317 177.040 175.328 0.658 0.000 1.165 270 H CA -0.155 56.187 56.048 0.490 0.000 1.006 270 H CB 0.627 30.538 29.762 0.249 0.000 1.743 270 H HN 0.305 nan 8.280 nan 0.000 0.609 271 R N 1.178 122.018 120.500 0.567 0.000 2.105 271 R HA -0.083 4.256 4.340 -0.002 0.000 0.239 271 R C -0.098 176.367 176.300 0.274 0.000 1.135 271 R CA 1.676 58.022 56.100 0.410 0.000 0.967 271 R CB 0.022 30.469 30.300 0.245 0.000 0.861 271 R HN 0.452 nan 8.270 nan 0.000 0.442 272 D N -2.808 117.754 120.400 0.270 0.000 2.665 272 D HA 0.013 4.652 4.640 -0.002 0.000 0.287 272 D C 0.273 176.710 176.300 0.229 0.000 1.266 272 D CA -0.770 53.262 54.000 0.053 0.000 0.830 272 D CB 0.226 41.000 40.800 -0.043 0.000 1.356 272 D HN -0.180 nan 8.370 nan 0.000 0.437 273 L N 0.254 121.580 121.223 0.172 0.000 2.012 273 L HA -0.087 4.252 4.340 -0.002 0.000 0.210 273 L C 1.720 178.700 176.870 0.184 0.000 1.073 273 L CA 2.043 57.023 54.840 0.233 0.000 0.748 273 L CB -0.826 41.341 42.059 0.180 0.000 0.891 273 L HN 0.468 nan 8.230 nan 0.000 0.431 274 E N -0.769 119.505 120.200 0.124 0.000 2.153 274 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 274 E C 2.116 178.790 176.600 0.123 0.000 0.988 274 E CA 1.615 58.073 56.400 0.096 0.000 0.811 274 E CB -0.584 29.150 29.700 0.057 0.000 0.746 274 E HN 0.555 nan 8.360 nan 0.000 0.466 275 T N 1.223 115.887 114.554 0.182 0.000 2.812 275 T HA -0.068 4.281 4.350 -0.002 0.000 0.264 275 T C 1.852 176.756 174.700 0.339 0.000 1.042 275 T CA 1.011 63.268 62.100 0.261 0.000 1.140 275 T CB 0.011 69.076 68.868 0.327 0.000 0.870 275 T HN 0.130 nan 8.240 nan 0.000 0.445 276 K N 1.056 121.658 120.400 0.336 0.000 2.063 276 K HA -0.077 4.242 4.320 -0.002 0.000 0.208 276 K C 2.390 179.202 176.600 0.354 0.000 1.048 276 K CA 1.239 57.763 56.287 0.394 0.000 0.928 276 K CB -0.071 32.645 32.500 0.359 0.000 0.713 276 K HN 0.253 nan 8.250 nan 0.000 0.442 277 K N 0.914 121.450 120.400 0.226 0.000 2.097 277 K HA -0.175 4.144 4.320 -0.002 0.000 0.206 277 K C 2.110 178.756 176.600 0.077 0.000 1.049 277 K CA 1.232 57.610 56.287 0.152 0.000 0.933 277 K CB -0.028 32.520 32.500 0.080 0.000 0.717 277 K HN 0.072 nan 8.250 nan 0.000 0.442 278 K N 0.042 120.439 120.400 -0.005 0.000 2.057 278 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 278 K C 1.505 177.870 176.600 -0.391 0.000 1.049 278 K CA 1.601 57.748 56.287 -0.233 0.000 0.931 278 K CB -0.046 32.228 32.500 -0.376 0.000 0.714 278 K HN 0.240 nan 8.250 nan 0.000 0.440 279 W N -1.027 120.167 121.300 -0.177 0.000 2.704 279 W HA 0.056 4.714 4.660 -0.002 0.000 0.266 279 W C 1.137 177.296 176.519 -0.601 0.000 1.266 279 W CA -0.141 56.892 57.345 -0.520 0.000 1.377 279 W CB 0.216 29.140 29.460 -0.894 0.000 1.082 279 W HN 0.053 nan 8.180 nan 0.000 0.608 280 Y N 0.183 120.594 120.300 0.184 0.000 2.444 280 Y HA 0.432 4.981 4.550 -0.002 0.000 0.249 280 Y C 1.220 177.334 175.900 0.356 0.000 1.134 280 Y CA 0.262 58.496 58.100 0.223 0.000 1.261 280 Y CB 0.155 38.727 38.460 0.188 0.000 1.143 280 Y HN -0.130 nan 8.280 nan 0.000 0.523 281 G N 0.918 109.946 108.800 0.380 0.000 2.692 281 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.686 281 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.686 281 G C -0.802 174.174 174.900 0.127 0.000 1.243 281 G CA -1.102 44.184 45.100 0.311 0.000 0.782 281 G HN -0.035 nan 8.290 nan 0.000 0.625 282 E N 1.641 121.823 120.200 -0.029 0.000 2.349 282 E HA 0.338 4.687 4.350 -0.002 0.000 0.265 282 E C -1.158 175.172 176.600 -0.449 0.000 1.064 282 E CA -1.049 55.243 56.400 -0.181 0.000 0.886 282 E CB 1.671 31.266 29.700 -0.176 0.000 1.036 282 E HN 0.370 nan 8.360 nan 0.000 0.413 283 P HA 0.067 nan 4.420 nan 0.000 0.259 283 P C 0.768 177.795 177.300 -0.454 0.000 1.233 283 P CA 0.383 63.099 63.100 -0.640 0.000 0.827 283 P CB 0.300 31.536 31.700 -0.772 0.000 1.154 284 W N 0.704 121.991 121.300 -0.021 0.000 2.523 284 W HA 0.260 4.918 4.660 -0.002 0.000 0.278 284 W C 1.250 177.796 176.519 0.045 0.000 1.236 284 W CA 1.154 58.492 57.345 -0.012 0.000 1.306 284 W CB -1.416 27.973 29.460 -0.118 0.000 1.101 284 W HN 0.151 nan 8.180 nan 0.000 0.577 285 G N 1.337 110.302 108.800 0.276 0.000 2.225 285 G HA2 0.085 4.044 3.960 -0.002 0.000 0.264 285 G HA3 0.085 4.044 3.960 -0.002 0.000 0.264 285 G C 0.667 175.716 174.900 0.249 0.000 1.060 285 G CA 0.390 45.658 45.100 0.280 0.000 0.833 285 G HN 0.827 nan 8.290 nan 0.000 0.498 286 G N -1.688 107.255 108.800 0.239 0.000 2.828 286 G HA2 0.313 4.272 3.960 -0.002 0.000 0.463 286 G HA3 0.313 4.272 3.960 -0.002 0.000 0.463 286 G C 1.097 175.904 174.900 -0.154 0.000 1.394 286 G CA 0.859 45.950 45.100 -0.015 0.000 0.862 286 G HN 1.917 nan 8.290 nan 0.000 0.540 287 A N -1.082 121.510 122.820 -0.381 0.000 2.066 287 A HA 0.194 4.513 4.320 -0.002 0.000 0.218 287 A C 1.587 179.114 177.584 -0.096 0.000 1.157 287 A CA 2.163 53.895 52.037 -0.509 0.000 0.670 287 A CB -0.079 18.242 19.000 -1.133 0.000 0.804 287 A HN 0.634 nan 8.150 nan 0.000 0.453 288 D N 0.205 120.529 120.400 -0.127 0.000 2.427 288 D HA 0.101 4.740 4.640 -0.002 0.000 0.224 288 D C 0.526 176.819 176.300 -0.012 0.000 1.157 288 D CA 0.530 54.469 54.000 -0.102 0.000 0.828 288 D CB 0.228 40.893 40.800 -0.225 0.000 0.974 288 D HN 0.515 nan 8.370 nan 0.000 0.498 289 S N -0.628 115.135 115.700 0.105 0.000 2.730 289 S HA 0.221 4.690 4.470 -0.002 0.000 0.284 289 S C 1.167 175.913 174.600 0.244 0.000 1.153 289 S CA -0.722 57.590 58.200 0.187 0.000 0.995 289 S CB 2.577 65.918 63.200 0.236 0.000 1.058 289 S HN 0.004 nan 8.310 nan 0.000 0.552 290 E N -0.593 119.767 120.200 0.267 0.000 2.152 290 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 290 E C 1.378 178.160 176.600 0.304 0.000 0.983 290 E CA 0.697 57.272 56.400 0.291 0.000 0.818 290 E CB -0.063 29.794 29.700 0.262 0.000 0.758 290 E HN 0.633 nan 8.360 nan 0.000 0.467 291 I N 0.592 121.332 120.570 0.285 0.000 2.193 291 I HA -0.114 4.055 4.170 -0.002 0.000 0.240 291 I C 2.564 178.893 176.117 0.353 0.000 1.084 291 I CA 1.485 62.967 61.300 0.303 0.000 1.365 291 I CB -1.667 36.506 38.000 0.288 0.000 1.064 291 I HN 0.179 nan 8.210 nan 0.000 0.410 292 G N -0.335 108.654 108.800 0.316 0.000 2.422 292 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.218 292 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.218 292 G C 1.696 176.753 174.900 0.262 0.000 1.146 292 G CA 0.212 45.425 45.100 0.189 0.000 0.769 292 G HN 0.475 nan 8.290 nan 0.000 0.547 293 W N 1.212 122.589 121.300 0.129 0.000 2.436 293 W HA 0.041 4.700 4.660 -0.002 0.000 0.284 293 W C 2.373 179.053 176.519 0.267 0.000 1.225 293 W CA 1.160 58.622 57.345 0.196 0.000 1.271 293 W CB 0.103 29.657 29.460 0.157 0.000 1.114 293 W HN 0.225 nan 8.180 nan 0.000 0.559 294 K N -0.077 120.467 120.400 0.241 0.000 2.097 294 K HA -0.258 4.061 4.320 -0.002 0.000 0.205 294 K C 1.949 178.597 176.600 0.080 0.000 1.050 294 K CA 1.783 58.138 56.287 0.113 0.000 0.938 294 K CB -1.011 31.592 32.500 0.172 0.000 0.718 294 K HN 0.132 nan 8.250 nan 0.000 0.442 295 W N 0.707 122.005 121.300 -0.002 0.000 2.335 295 W HA -0.307 4.351 4.660 -0.002 0.000 0.311 295 W C 1.992 178.469 176.519 -0.070 0.000 1.213 295 W CA 1.990 59.316 57.345 -0.032 0.000 1.274 295 W CB -0.468 28.942 29.460 -0.083 0.000 1.148 295 W HN 0.208 nan 8.180 nan 0.000 0.498 296 Y N 1.400 121.778 120.300 0.129 0.000 2.114 296 Y HA -0.280 4.269 4.550 -0.002 0.000 0.284 296 Y C 2.492 178.152 175.900 -0.400 0.000 1.143 296 Y CA 2.651 60.705 58.100 -0.077 0.000 1.135 296 Y CB -1.052 37.333 38.460 -0.125 0.000 0.980 296 Y HN 0.111 nan 8.280 nan 0.000 0.499 297 Q N -0.195 119.221 119.800 -0.639 0.000 2.135 297 Q HA -0.217 4.122 4.340 -0.002 0.000 0.204 297 Q C 1.752 177.437 176.000 -0.524 0.000 0.981 297 Q CA 1.655 57.041 55.803 -0.694 0.000 0.856 297 Q CB -0.198 28.262 28.738 -0.464 0.000 0.902 297 Q HN 0.522 nan 8.270 nan 0.000 0.425 298 D N -0.140 120.018 120.400 -0.403 0.000 2.117 298 D HA -0.135 4.504 4.640 -0.002 0.000 0.198 298 D C 2.176 178.221 176.300 -0.424 0.000 0.982 298 D CA 1.974 55.764 54.000 -0.349 0.000 0.828 298 D CB -0.473 40.155 40.800 -0.286 0.000 0.967 298 D HN 0.396 nan 8.370 nan 0.000 0.464 299 T N -0.524 113.689 114.554 -0.568 0.000 2.746 299 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 299 T C 2.337 176.782 174.700 -0.426 0.000 1.039 299 T CA 0.720 62.503 62.100 -0.528 0.000 1.142 299 T CB -0.677 67.809 68.868 -0.636 0.000 0.866 299 T HN 0.111 nan 8.240 nan 0.000 0.444 300 L N 1.009 121.902 121.223 -0.549 0.000 2.046 300 L HA 0.047 4.386 4.340 -0.002 0.000 0.208 300 L C 3.227 179.900 176.870 -0.328 0.000 1.077 300 L CA 1.528 56.081 54.840 -0.478 0.000 0.747 300 L CB -1.194 40.447 42.059 -0.696 0.000 0.896 300 L HN 0.521 nan 8.230 nan 0.000 0.432 301 G N -0.004 108.599 108.800 -0.329 0.000 2.418 301 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 301 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 301 G C 1.684 176.476 174.900 -0.181 0.000 1.158 301 G CA 0.609 45.573 45.100 -0.227 0.000 0.771 301 G HN 0.313 nan 8.290 nan 0.000 0.545 302 K N -0.126 120.155 120.400 -0.199 0.000 2.097 302 K HA 0.016 4.335 4.320 -0.002 0.000 0.206 302 K C 2.550 179.072 176.600 -0.131 0.000 1.049 302 K CA 0.878 57.067 56.287 -0.163 0.000 0.933 302 K CB -0.246 32.148 32.500 -0.177 0.000 0.717 302 K HN 0.201 nan 8.250 nan 0.000 0.442 303 V N 1.238 121.083 119.914 -0.114 0.000 2.343 303 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 303 V C 2.074 178.160 176.094 -0.014 0.000 1.051 303 V CA 2.076 64.368 62.300 -0.013 0.000 1.036 303 V CB -0.544 31.273 31.823 -0.009 0.000 0.654 303 V HN 0.402 nan 8.190 nan 0.000 0.451 304 T N -0.643 113.874 114.554 -0.063 0.000 2.821 304 T HA -0.210 4.139 4.350 -0.002 0.000 0.267 304 T C 1.857 176.515 174.700 -0.070 0.000 1.046 304 T CA 1.638 63.708 62.100 -0.049 0.000 1.139 304 T CB -0.189 68.641 68.868 -0.064 0.000 0.871 304 T HN 0.654 nan 8.240 nan 0.000 0.454 305 E N 0.944 121.085 120.200 -0.099 0.000 2.038 305 E HA -0.138 4.211 4.350 -0.002 0.000 0.195 305 E C 2.191 178.699 176.600 -0.153 0.000 1.000 305 E CA 1.188 57.522 56.400 -0.110 0.000 0.803 305 E CB -0.268 29.363 29.700 -0.115 0.000 0.750 305 E HN 0.487 nan 8.360 nan 0.000 0.448 306 I N 0.987 121.423 120.570 -0.223 0.000 2.286 306 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 306 I C 2.475 178.329 176.117 -0.438 0.000 1.115 306 I CA 1.390 62.443 61.300 -0.412 0.000 1.392 306 I CB -0.368 37.233 38.000 -0.665 0.000 1.065 306 I HN 0.176 nan 8.210 nan 0.000 0.418 307 T N 0.409 114.828 114.554 -0.224 0.000 2.708 307 T HA -0.229 4.120 4.350 -0.002 0.000 0.266 307 T C 1.935 176.602 174.700 -0.055 0.000 1.037 307 T CA 1.462 63.533 62.100 -0.048 0.000 1.146 307 T CB -0.180 68.740 68.868 0.086 0.000 0.865 307 T HN 0.303 nan 8.240 nan 0.000 0.435 308 K N 1.110 121.473 120.400 -0.061 0.000 2.063 308 K HA -0.135 4.184 4.320 -0.002 0.000 0.208 308 K C 2.256 178.828 176.600 -0.046 0.000 1.048 308 K CA 1.361 57.623 56.287 -0.042 0.000 0.928 308 K CB -0.028 32.447 32.500 -0.043 0.000 0.713 308 K HN 0.206 nan 8.250 nan 0.000 0.442 309 K N 0.113 120.462 120.400 -0.086 0.000 2.026 309 K HA -0.116 4.203 4.320 -0.002 0.000 0.208 309 K C 2.048 178.626 176.600 -0.036 0.000 1.048 309 K CA 1.548 57.793 56.287 -0.069 0.000 0.929 309 K CB -0.131 32.295 32.500 -0.124 0.000 0.713 309 K HN -0.007 nan 8.250 nan 0.000 0.439 310 V N 1.445 121.297 119.914 -0.103 0.000 2.332 310 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 310 V C 2.361 178.493 176.094 0.064 0.000 1.055 310 V CA 2.081 64.353 62.300 -0.048 0.000 1.038 310 V CB -0.695 31.081 31.823 -0.078 0.000 0.651 310 V HN 0.384 nan 8.190 nan 0.000 0.450 311 A N -0.743 122.100 122.820 0.039 0.000 1.877 311 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 311 A C 2.348 179.967 177.584 0.058 0.000 1.186 311 A CA 1.811 53.877 52.037 0.047 0.000 0.620 311 A CB -0.484 18.528 19.000 0.019 0.000 0.822 311 A HN 0.396 nan 8.150 nan 0.000 0.443 312 K N -1.271 119.159 120.400 0.050 0.000 2.020 312 K HA -0.180 4.139 4.320 -0.002 0.000 0.212 312 K C 1.803 178.445 176.600 0.070 0.000 1.050 312 K CA 1.751 58.064 56.287 0.043 0.000 0.929 312 K CB -0.640 31.881 32.500 0.035 0.000 0.714 312 K HN 0.515 nan 8.250 nan 0.000 0.443 313 F N 1.781 121.712 119.950 -0.032 0.000 2.161 313 F HA -0.180 4.346 4.527 -0.002 0.000 0.300 313 F C 2.108 177.898 175.800 -0.016 0.000 1.089 313 F CA 1.174 59.159 58.000 -0.027 0.000 1.282 313 F CB -0.233 38.747 39.000 -0.033 0.000 1.010 313 F HN -0.042 nan 8.300 nan 0.000 0.485 314 I N 0.244 120.969 120.570 0.258 0.000 2.226 314 I HA -0.330 3.839 4.170 -0.002 0.000 0.245 314 I C 2.312 178.438 176.117 0.014 0.000 1.100 314 I CA 1.476 62.870 61.300 0.156 0.000 1.374 314 I CB -0.445 37.630 38.000 0.125 0.000 1.057 314 I HN 0.092 nan 8.210 nan 0.000 0.413 315 K N 0.459 120.856 120.400 -0.006 0.000 2.148 315 K HA -0.150 4.169 4.320 -0.002 0.000 0.204 315 K C 1.793 178.341 176.600 -0.086 0.000 1.050 315 K CA 1.227 57.492 56.287 -0.036 0.000 0.942 315 K CB -0.082 32.404 32.500 -0.024 0.000 0.724 315 K HN 0.452 nan 8.250 nan 0.000 0.446 316 E N 0.329 120.436 120.200 -0.155 0.000 2.318 316 E HA 0.012 4.361 4.350 -0.002 0.000 0.193 316 E C 0.187 176.616 176.600 -0.286 0.000 0.998 316 E CA 0.331 56.606 56.400 -0.210 0.000 0.859 316 E CB 0.258 29.812 29.700 -0.242 0.000 0.812 316 E HN 0.225 nan 8.360 nan 0.000 0.492 317 N N 1.359 119.829 118.700 -0.384 0.000 2.813 317 N HA 0.129 4.868 4.740 -0.002 0.000 0.282 317 N C -2.365 173.063 175.510 -0.136 0.000 1.748 317 N CA -1.019 51.818 53.050 -0.355 0.000 0.860 317 N CB 1.349 39.377 38.487 -0.766 0.000 1.204 317 N HN -0.032 nan 8.380 nan 0.000 0.490 318 P HA -0.140 nan 4.420 nan 0.000 0.224 318 P C 1.377 178.679 177.300 0.003 0.000 1.142 318 P CA 1.246 64.332 63.100 -0.024 0.000 0.778 318 P CB 0.300 31.984 31.700 -0.027 0.000 0.764 319 S N -2.436 113.265 115.700 0.002 0.000 2.486 319 S HA 0.045 4.514 4.470 -0.002 0.000 0.220 319 S C 0.895 175.528 174.600 0.055 0.000 1.011 319 S CA -0.261 57.951 58.200 0.021 0.000 0.921 319 S CB -1.115 62.091 63.200 0.010 0.000 0.785 319 S HN 0.017 nan 8.310 nan 0.000 0.517 320 V N 2.896 122.871 119.914 0.102 0.000 2.928 320 V HA 0.191 4.310 4.120 -0.002 0.000 0.307 320 V C 0.016 176.179 176.094 0.114 0.000 1.105 320 V CA 0.055 62.459 62.300 0.173 0.000 1.223 320 V CB 0.315 32.394 31.823 0.427 0.000 0.930 320 V HN 0.493 nan 8.190 nan 0.000 0.499 321 R N 4.577 125.125 120.500 0.080 0.000 2.532 321 R HA 0.361 4.700 4.340 -0.002 0.000 0.295 321 R C 0.457 176.781 176.300 0.041 0.000 0.968 321 R CA -0.972 55.155 56.100 0.045 0.000 0.916 321 R CB 1.270 31.582 30.300 0.020 0.000 1.124 321 R HN 0.629 nan 8.270 nan 0.000 0.463 322 L N 1.662 122.909 121.223 0.039 0.000 2.187 322 L HA -0.159 4.180 4.340 -0.002 0.000 0.213 322 L C 2.006 178.893 176.870 0.029 0.000 1.100 322 L CA 1.830 56.699 54.840 0.049 0.000 0.765 322 L CB -0.571 41.534 42.059 0.075 0.000 0.904 322 L HN 0.735 nan 8.230 nan 0.000 0.437 323 S N -2.588 113.119 115.700 0.012 0.000 2.561 323 S HA -0.022 4.447 4.470 -0.002 0.000 0.225 323 S C 0.973 175.574 174.600 0.001 0.000 0.977 323 S CA 0.305 58.508 58.200 0.004 0.000 0.926 323 S CB -0.305 62.891 63.200 -0.007 0.000 0.769 323 S HN 0.365 nan 8.310 nan 0.000 0.533 324 D N 2.474 122.874 120.400 0.000 0.000 2.561 324 D HA 0.220 4.859 4.640 -0.002 0.000 0.232 324 D C -0.155 176.121 176.300 -0.040 0.000 1.198 324 D CA -0.206 53.788 54.000 -0.010 0.000 0.826 324 D CB 0.082 40.885 40.800 0.006 0.000 0.992 324 D HN 0.412 nan 8.370 nan 0.000 0.490 325 L N -1.144 120.063 121.223 -0.026 0.000 2.490 325 L HA 0.432 4.771 4.340 -0.002 0.000 0.274 325 L C 1.191 178.037 176.870 -0.040 0.000 1.201 325 L CA -0.698 54.124 54.840 -0.031 0.000 0.869 325 L CB -0.604 41.470 42.059 0.025 0.000 1.123 325 L HN 0.127 nan 8.230 nan 0.000 0.484 326 G N 1.962 110.720 108.800 -0.071 0.000 2.473 326 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.289 326 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.289 326 G C 0.397 175.259 174.900 -0.062 0.000 1.084 326 G CA 0.190 45.254 45.100 -0.060 0.000 1.215 326 G HN 1.003 nan 8.290 nan 0.000 0.527 327 S N -1.882 113.761 115.700 -0.094 0.000 1.972 327 S HA 0.045 4.514 4.470 -0.002 0.000 0.236 327 S C 1.620 176.151 174.600 -0.115 0.000 0.881 327 S CA 0.672 58.829 58.200 -0.072 0.000 1.563 327 S CB 0.169 63.338 63.200 -0.052 0.000 1.099 327 S HN 0.770 nan 8.310 nan 0.000 0.505 328 V N 1.149 120.932 119.914 -0.219 0.000 3.151 328 V HA 0.390 4.509 4.120 -0.002 0.000 0.241 328 V C 0.036 175.967 176.094 -0.271 0.000 1.173 328 V CA 0.500 62.572 62.300 -0.382 0.000 1.154 328 V CB 0.058 31.374 31.823 -0.845 0.000 0.898 328 V HN 0.199 nan 8.190 nan 0.000 0.473 329 L N 0.658 121.751 121.223 -0.217 0.000 2.343 329 L HA 0.686 5.025 4.340 -0.002 0.000 0.275 329 L C 1.044 177.849 176.870 -0.108 0.000 1.056 329 L CA 0.540 55.278 54.840 -0.169 0.000 0.804 329 L CB 0.758 42.717 42.059 -0.166 0.000 1.203 329 L HN 0.183 nan 8.230 nan 0.000 0.440 330 G N 1.366 110.110 108.800 -0.093 0.000 2.481 330 G HA2 0.251 4.210 3.960 -0.002 0.000 0.251 330 G HA3 0.251 4.210 3.960 -0.002 0.000 0.251 330 G C -0.052 174.819 174.900 -0.048 0.000 1.492 330 G CA -0.140 44.923 45.100 -0.063 0.000 1.060 330 G HN 0.610 nan 8.290 nan 0.000 0.553 331 K N 0.231 120.610 120.400 -0.036 0.000 2.592 331 K HA 0.249 4.568 4.320 -0.002 0.000 0.203 331 K C -0.765 175.823 176.600 -0.019 0.000 1.070 331 K CA -0.189 56.084 56.287 -0.024 0.000 1.062 331 K CB 0.731 33.221 32.500 -0.016 0.000 0.814 331 K HN 0.579 nan 8.250 nan 0.000 0.502 332 D N -0.463 119.920 120.400 -0.028 0.000 2.313 332 D HA 0.013 4.652 4.640 -0.002 0.000 0.247 332 D C 1.232 177.520 176.300 -0.020 0.000 1.094 332 D CA -0.683 53.302 54.000 -0.024 0.000 0.925 332 D CB 0.786 41.566 40.800 -0.035 0.000 1.188 332 D HN -0.135 nan 8.370 nan 0.000 0.430 333 L N 0.808 122.025 121.223 -0.011 0.000 2.054 333 L HA -0.342 3.997 4.340 -0.002 0.000 0.220 333 L C 2.144 179.005 176.870 -0.015 0.000 1.081 333 L CA 2.407 57.245 54.840 -0.003 0.000 0.780 333 L CB -0.553 41.509 42.059 0.005 0.000 0.893 333 L HN 0.683 nan 8.230 nan 0.000 0.438 334 S N -0.566 115.109 115.700 -0.042 0.000 2.359 334 S HA -0.268 4.201 4.470 -0.002 0.000 0.223 334 S C 1.663 176.257 174.600 -0.009 0.000 1.039 334 S CA 2.008 60.177 58.200 -0.051 0.000 1.042 334 S CB -0.205 62.941 63.200 -0.089 0.000 0.915 334 S HN 0.594 nan 8.310 nan 0.000 0.439 335 E N 0.511 120.694 120.200 -0.028 0.000 2.072 335 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 335 E C 2.339 178.968 176.600 0.048 0.000 0.985 335 E CA 1.053 57.443 56.400 -0.017 0.000 0.801 335 E CB -0.132 29.527 29.700 -0.067 0.000 0.750 335 E HN 0.497 nan 8.360 nan 0.000 0.452 336 K N 0.907 121.321 120.400 0.023 0.000 2.063 336 K HA -0.211 4.108 4.320 -0.002 0.000 0.208 336 K C 2.279 178.904 176.600 0.041 0.000 1.048 336 K CA 1.523 57.826 56.287 0.027 0.000 0.928 336 K CB -0.062 32.446 32.500 0.014 0.000 0.713 336 K HN 0.137 nan 8.250 nan 0.000 0.442 337 Q N -0.339 119.487 119.800 0.042 0.000 2.079 337 Q HA -0.161 4.178 4.340 -0.002 0.000 0.200 337 Q C 1.974 177.998 176.000 0.041 0.000 0.974 337 Q CA 1.450 57.270 55.803 0.027 0.000 0.840 337 Q CB -0.214 28.532 28.738 0.014 0.000 0.898 337 Q HN 0.252 nan 8.270 nan 0.000 0.430 338 F N 0.733 120.646 119.950 -0.063 0.000 2.161 338 F HA -0.205 4.321 4.527 -0.002 0.000 0.300 338 F C 1.916 177.683 175.800 -0.054 0.000 1.089 338 F CA 0.956 58.918 58.000 -0.064 0.000 1.282 338 F CB 0.023 38.980 39.000 -0.072 0.000 1.010 338 F HN -0.181 nan 8.300 nan 0.000 0.485 339 V N 0.371 120.394 119.914 0.183 0.000 2.453 339 V HA -0.277 3.842 4.120 -0.002 0.000 0.247 339 V C 2.399 178.491 176.094 -0.004 0.000 1.048 339 V CA 1.689 64.045 62.300 0.094 0.000 1.049 339 V CB -0.620 31.245 31.823 0.069 0.000 0.672 339 V HN 0.335 nan 8.190 nan 0.000 0.457 340 L N -0.046 121.166 121.223 -0.018 0.000 2.046 340 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 340 L C 2.639 179.458 176.870 -0.086 0.000 1.077 340 L CA 1.831 56.646 54.840 -0.041 0.000 0.747 340 L CB -0.576 41.462 42.059 -0.035 0.000 0.896 340 L HN 0.367 nan 8.230 nan 0.000 0.432 341 E N 0.352 120.463 120.200 -0.148 0.000 2.051 341 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 341 E C 2.112 178.586 176.600 -0.209 0.000 0.991 341 E CA 1.397 57.667 56.400 -0.217 0.000 0.799 341 E CB -0.251 29.239 29.700 -0.349 0.000 0.748 341 E HN 0.171 nan 8.360 nan 0.000 0.449 342 V N 1.050 120.831 119.914 -0.222 0.000 2.407 342 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 342 V C 2.128 178.201 176.094 -0.036 0.000 1.055 342 V CA 2.276 64.502 62.300 -0.123 0.000 1.049 342 V CB -0.523 31.270 31.823 -0.050 0.000 0.662 342 V HN 0.336 nan 8.190 nan 0.000 0.455 343 E N -0.159 120.020 120.200 -0.035 0.000 2.110 343 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 343 E C 2.280 178.872 176.600 -0.014 0.000 0.988 343 E CA 1.170 57.562 56.400 -0.013 0.000 0.804 343 E CB -0.133 29.558 29.700 -0.016 0.000 0.745 343 E HN 0.604 nan 8.360 nan 0.000 0.458 344 K N 0.756 121.133 120.400 -0.039 0.000 2.057 344 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 344 K C 2.411 178.996 176.600 -0.024 0.000 1.050 344 K CA 1.400 57.663 56.287 -0.040 0.000 0.935 344 K CB -0.310 32.148 32.500 -0.070 0.000 0.715 344 K HN 0.284 nan 8.250 nan 0.000 0.439 345 I N -1.405 119.147 120.570 -0.030 0.000 2.546 345 I HA -0.147 4.022 4.170 -0.002 0.000 0.255 345 I C 1.733 177.960 176.117 0.183 0.000 1.163 345 I CA 1.213 62.516 61.300 0.004 0.000 1.457 345 I CB -0.264 37.671 38.000 -0.108 0.000 1.092 345 I HN -0.010 nan 8.210 nan 0.000 0.434 346 L N 0.940 122.261 121.223 0.164 0.000 2.376 346 L HA 0.006 4.345 4.340 -0.002 0.000 0.219 346 L C 0.808 177.714 176.870 0.061 0.000 1.133 346 L CA 0.428 55.351 54.840 0.138 0.000 0.816 346 L CB -0.569 41.525 42.059 0.058 0.000 0.933 346 L HN 0.304 nan 8.230 nan 0.000 0.449 347 D N 1.492 121.918 120.400 0.044 0.000 2.342 347 D HA 0.014 4.653 4.640 -0.002 0.000 0.260 347 D C -1.379 174.938 176.300 0.029 0.000 1.278 347 D CA -1.901 52.111 54.000 0.020 0.000 0.910 347 D CB 1.265 42.069 40.800 0.007 0.000 1.079 347 D HN 0.022 nan 8.370 nan 0.000 0.496 348 P HA -0.125 nan 4.420 nan 0.000 0.221 348 P C 0.526 177.835 177.300 0.014 0.000 1.145 348 P CA 0.809 63.922 63.100 0.021 0.000 0.795 348 P CB 0.577 32.280 31.700 0.005 0.000 0.775 349 E N -0.630 119.574 120.200 0.008 0.000 2.474 349 E HA 0.082 4.431 4.350 -0.002 0.000 0.195 349 E C 0.770 177.371 176.600 0.002 0.000 1.039 349 E CA -0.066 56.337 56.400 0.004 0.000 0.881 349 E CB 0.253 29.954 29.700 0.001 0.000 0.970 349 E HN 0.293 nan 8.360 nan 0.000 0.486 350 R N 1.431 121.932 120.500 0.002 0.000 2.343 350 R HA 0.173 4.512 4.340 -0.002 0.000 0.320 350 R C -0.235 176.058 176.300 -0.012 0.000 0.956 350 R CA -0.512 55.584 56.100 -0.006 0.000 0.836 350 R CB 0.747 31.041 30.300 -0.010 0.000 1.151 350 R HN -0.299 nan 8.270 nan 0.000 0.450 351 K N 1.294 121.684 120.400 -0.016 0.000 2.098 351 K HA 0.099 4.418 4.320 -0.002 0.000 0.257 351 K C 1.013 177.584 176.600 -0.048 0.000 0.999 351 K CA -0.021 56.249 56.287 -0.028 0.000 0.924 351 K CB 1.778 34.267 32.500 -0.019 0.000 1.028 351 K HN 0.788 nan 8.250 nan 0.000 0.466 352 S N 0.159 115.815 115.700 -0.074 0.000 2.428 352 S HA -0.054 4.415 4.470 -0.002 0.000 0.230 352 S C 1.365 175.895 174.600 -0.116 0.000 1.014 352 S CA 1.106 59.243 58.200 -0.105 0.000 0.957 352 S CB -0.185 62.933 63.200 -0.136 0.000 0.784 352 S HN 0.904 nan 8.310 nan 0.000 0.499 353 G N 0.406 109.161 108.800 -0.075 0.000 2.232 353 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.226 353 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.226 353 G C -0.191 174.688 174.900 -0.035 0.000 0.996 353 G CA -0.002 45.053 45.100 -0.075 0.000 0.626 353 G HN 0.495 nan 8.290 nan 0.000 0.509 354 E N 0.798 120.976 120.200 -0.036 0.000 2.392 354 E HA 0.261 4.610 4.350 -0.002 0.000 0.264 354 E C 1.242 177.844 176.600 0.003 0.000 1.024 354 E CA 0.009 56.437 56.400 0.046 0.000 0.903 354 E CB 0.629 30.362 29.700 0.055 0.000 0.963 354 E HN 0.646 nan 8.360 nan 0.000 0.432 355 Q N 1.367 121.094 119.800 -0.120 0.000 2.432 355 Q HA -0.037 4.302 4.340 -0.002 0.000 0.205 355 Q C 1.434 177.087 176.000 -0.580 0.000 0.945 355 Q CA 0.276 55.884 55.803 -0.326 0.000 0.924 355 Q CB 0.183 28.567 28.738 -0.589 0.000 1.016 355 Q HN 0.518 nan 8.270 nan 0.000 0.503 356 H N 0.834 119.661 119.070 -0.405 0.000 2.267 356 H HA -0.151 4.404 4.556 -0.002 0.000 0.297 356 H C 2.037 177.260 175.328 -0.175 0.000 1.080 356 H CA 1.201 57.084 56.048 -0.274 0.000 1.278 356 H CB 0.136 29.831 29.762 -0.112 0.000 1.365 356 H HN 0.200 nan 8.280 nan 0.000 0.489 357 I N 0.719 121.270 120.570 -0.032 0.000 2.202 357 I HA -0.119 4.050 4.170 -0.002 0.000 0.242 357 I C -0.537 175.536 176.117 -0.074 0.000 1.091 357 I CA 0.731 61.978 61.300 -0.089 0.000 1.368 357 I CB -2.248 35.699 38.000 -0.089 0.000 1.058 357 I HN 0.156 nan 8.210 nan 0.000 0.410 358 P HA -0.184 nan 4.420 nan 0.000 0.218 358 P C 1.981 179.388 177.300 0.179 0.000 1.149 358 P CA 1.210 64.396 63.100 0.144 0.000 0.817 358 P CB -0.189 31.658 31.700 0.245 0.000 0.785 359 F N 0.203 120.015 119.950 -0.230 0.000 2.146 359 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 359 F C 1.974 177.472 175.800 -0.503 0.000 1.096 359 F CA 1.392 58.983 58.000 -0.683 0.000 1.275 359 F CB -0.723 37.824 39.000 -0.756 0.000 1.008 359 F HN -0.243 nan 8.300 nan 0.000 0.480 360 I N 0.165 120.447 120.570 -0.481 0.000 2.226 360 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 360 I C 2.069 177.916 176.117 -0.450 0.000 1.100 360 I CA 1.848 62.691 61.300 -0.761 0.000 1.374 360 I CB -0.610 36.871 38.000 -0.865 0.000 1.057 360 I HN 0.134 nan 8.210 nan 0.000 0.413 361 D N 0.889 121.129 120.400 -0.267 0.000 2.178 361 D HA -0.130 4.509 4.640 -0.002 0.000 0.202 361 D C 2.126 178.350 176.300 -0.127 0.000 0.974 361 D CA 1.330 55.241 54.000 -0.149 0.000 0.841 361 D CB 0.159 40.915 40.800 -0.074 0.000 0.953 361 D HN 0.302 nan 8.370 nan 0.000 0.478 362 A N 0.024 122.753 122.820 -0.153 0.000 1.873 362 A HA -0.065 4.254 4.320 -0.002 0.000 0.215 362 A C 2.397 179.868 177.584 -0.189 0.000 1.186 362 A CA 0.968 52.940 52.037 -0.109 0.000 0.616 362 A CB -0.802 18.165 19.000 -0.055 0.000 0.823 362 A HN 0.319 nan 8.150 nan 0.000 0.442 363 L N -0.588 120.410 121.223 -0.375 0.000 2.017 363 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 363 L C 2.556 179.358 176.870 -0.115 0.000 1.073 363 L CA 1.221 55.879 54.840 -0.303 0.000 0.745 363 L CB -0.509 41.253 42.059 -0.494 0.000 0.894 363 L HN 0.373 nan 8.230 nan 0.000 0.432 364 L N -0.817 120.347 121.223 -0.098 0.000 2.162 364 L HA -0.046 4.293 4.340 -0.002 0.000 0.205 364 L C 1.333 178.192 176.870 -0.019 0.000 1.086 364 L CA 0.795 55.625 54.840 -0.016 0.000 0.778 364 L CB -0.321 41.743 42.059 0.009 0.000 0.928 364 L HN 0.352 nan 8.230 nan 0.000 0.446 365 N N -0.670 118.006 118.700 -0.039 0.000 2.187 365 N HA -0.002 4.737 4.740 -0.002 0.000 0.212 365 N C -0.172 175.329 175.510 -0.016 0.000 1.152 365 N CA 0.176 53.213 53.050 -0.022 0.000 0.872 365 N CB 0.544 39.016 38.487 -0.025 0.000 1.025 365 N HN 0.074 nan 8.380 nan 0.000 0.514 366 D N 0.685 121.074 120.400 -0.019 0.000 2.911 366 D HA -0.164 4.475 4.640 -0.002 0.000 0.227 366 D C -0.918 175.386 176.300 0.007 0.000 1.164 366 D CA 0.561 54.560 54.000 -0.002 0.000 0.782 366 D CB -1.338 39.467 40.800 0.007 0.000 1.094 366 D HN 0.114 nan 8.370 nan 0.000 0.425 367 N N 1.090 119.792 118.700 0.003 0.000 2.807 367 N HA 0.074 4.813 4.740 -0.002 0.000 0.259 367 N C -0.002 175.536 175.510 0.047 0.000 1.149 367 N CA -0.119 52.940 53.050 0.015 0.000 1.042 367 N CB 0.551 39.043 38.487 0.007 0.000 1.367 367 N HN 0.495 nan 8.380 nan 0.000 0.516 368 K N 0.302 120.733 120.400 0.052 0.000 2.414 368 K HA 0.494 4.814 4.320 -0.002 0.000 0.272 368 K C -0.403 176.250 176.600 0.087 0.000 0.993 368 K CA -0.355 55.989 56.287 0.093 0.000 0.964 368 K CB 0.738 33.283 32.500 0.075 0.000 0.925 368 K HN 0.235 nan 8.250 nan 0.000 0.487 369 A N 1.974 124.884 122.820 0.151 0.000 2.586 369 A HA 0.421 4.740 4.320 -0.002 0.000 0.290 369 A C -1.435 176.104 177.584 -0.075 0.000 1.086 369 A CA -1.043 50.971 52.037 -0.038 0.000 0.665 369 A CB 1.273 20.138 19.000 -0.224 0.000 1.279 369 A HN 0.831 nan 8.150 nan 0.000 0.423 370 R N 0.159 120.485 120.500 -0.290 0.000 2.349 370 R HA 0.676 5.015 4.340 -0.002 0.000 0.299 370 R C -1.670 174.351 176.300 -0.466 0.000 1.027 370 R CA -0.008 55.962 56.100 -0.216 0.000 0.958 370 R CB 0.374 30.541 30.300 -0.222 0.000 1.047 370 R HN 0.527 nan 8.270 nan 0.000 0.468 371 F N 1.843 121.801 119.950 0.013 0.000 2.620 371 F HA 0.427 4.953 4.527 -0.002 0.000 0.320 371 F C -0.502 175.297 175.800 -0.002 0.000 1.069 371 F CA -0.921 57.108 58.000 0.048 0.000 0.953 371 F CB 2.021 41.131 39.000 0.184 0.000 1.322 371 F HN 0.058 nan 8.300 nan 0.000 0.479 372 V N 3.139 123.155 119.914 0.170 0.000 2.350 372 V HA 0.603 4.722 4.120 -0.002 0.000 0.285 372 V C -0.730 175.484 176.094 0.199 0.000 1.014 372 V CA -0.670 61.661 62.300 0.052 0.000 0.831 372 V CB 1.353 33.041 31.823 -0.225 0.000 1.000 372 V HN 0.607 nan 8.190 nan 0.000 0.433 373 V N 2.296 122.270 119.914 0.100 0.000 2.960 373 V HA 0.678 4.797 4.120 -0.002 0.000 0.315 373 V C -0.337 175.691 176.094 -0.111 0.000 1.087 373 V CA -0.936 61.314 62.300 -0.083 0.000 0.982 373 V CB 2.427 34.149 31.823 -0.168 0.000 1.039 373 V HN 0.691 nan 8.190 nan 0.000 0.437 374 N N 3.406 121.977 118.700 -0.216 0.000 2.457 374 N HA 0.630 5.369 4.740 -0.002 0.000 0.250 374 N C -0.794 174.648 175.510 -0.113 0.000 0.982 374 N CA -0.128 52.850 53.050 -0.121 0.000 0.941 374 N CB 1.651 40.074 38.487 -0.107 0.000 1.120 374 N HN 0.896 nan 8.380 nan 0.000 0.505 375 I N -1.297 119.247 120.570 -0.043 0.000 3.074 375 I HA 0.622 4.791 4.170 -0.002 0.000 0.310 375 I C -2.937 173.193 176.117 0.021 0.000 1.153 375 I CA -2.888 58.405 61.300 -0.011 0.000 0.993 375 I CB 2.194 40.196 38.000 0.003 0.000 1.237 375 I HN 0.021 nan 8.210 nan 0.000 0.443 376 P HA 0.061 nan 4.420 nan 0.000 0.265 376 P C -0.030 177.293 177.300 0.039 0.000 1.193 376 P CA 0.373 63.496 63.100 0.037 0.000 0.765 376 P CB 0.505 32.220 31.700 0.025 0.000 0.823 377 N N 3.857 122.584 118.700 0.047 0.000 2.043 377 N HA -0.208 4.531 4.740 -0.002 0.000 0.193 377 N C 0.088 175.621 175.510 0.038 0.000 1.037 377 N CA 1.381 54.456 53.050 0.041 0.000 0.851 377 N CB -0.557 37.956 38.487 0.043 0.000 1.027 377 N HN 0.264 nan 8.380 nan 0.000 0.422 378 K N -1.130 119.292 120.400 0.036 0.000 3.177 378 K HA -0.219 4.100 4.320 -0.002 0.000 0.266 378 K C 0.614 177.235 176.600 0.036 0.000 0.937 378 K CA 0.351 56.659 56.287 0.034 0.000 0.702 378 K CB -1.917 30.602 32.500 0.033 0.000 1.365 378 K HN 0.612 nan 8.250 nan 0.000 0.466 379 G N -0.618 108.204 108.800 0.038 0.000 2.176 379 G HA2 -0.351 3.609 3.960 -0.002 0.000 0.253 379 G HA3 -0.351 3.609 3.960 -0.002 0.000 0.253 379 G C 0.894 175.824 174.900 0.050 0.000 0.979 379 G CA 0.394 45.520 45.100 0.043 0.000 0.641 379 G HN 0.377 nan 8.290 nan 0.000 0.530 380 I N 0.508 121.106 120.570 0.047 0.000 2.142 380 I HA 0.031 4.200 4.170 -0.002 0.000 0.240 380 I C 1.534 177.690 176.117 0.064 0.000 1.078 380 I CA 1.234 62.566 61.300 0.052 0.000 1.343 380 I CB -0.137 37.891 38.000 0.046 0.000 1.046 380 I HN 0.193 nan 8.210 nan 0.000 0.405 381 I N 0.797 121.396 120.570 0.048 0.000 2.315 381 I HA 0.081 4.250 4.170 -0.002 0.000 0.291 381 I C 0.131 176.258 176.117 0.017 0.000 1.006 381 I CA -0.664 60.660 61.300 0.041 0.000 1.265 381 I CB 0.700 38.692 38.000 -0.013 0.000 1.387 381 I HN 0.244 nan 8.210 nan 0.000 0.475 382 H N 4.483 123.556 119.070 0.004 0.000 2.928 382 H HA 0.359 4.914 4.556 -0.002 0.000 0.338 382 H C 1.043 176.368 175.328 -0.004 0.000 1.047 382 H CA 0.182 56.230 56.048 -0.000 0.000 1.435 382 H CB 0.568 30.326 29.762 -0.007 0.000 1.428 382 H HN 0.887 nan 8.280 nan 0.000 0.590 383 G N 2.564 111.321 108.800 -0.071 0.000 2.179 383 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.260 383 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.260 383 G C 0.068 174.914 174.900 -0.089 0.000 0.977 383 G CA 0.267 45.301 45.100 -0.110 0.000 0.641 383 G HN 0.681 nan 8.290 nan 0.000 0.533 384 I N 1.079 121.607 120.570 -0.070 0.000 2.493 384 I HA 0.325 4.494 4.170 -0.002 0.000 0.298 384 I C -0.289 175.837 176.117 0.014 0.000 0.998 384 I CA -1.122 60.166 61.300 -0.021 0.000 1.137 384 I CB 1.410 39.395 38.000 -0.025 0.000 1.310 384 I HN -0.122 nan 8.210 nan 0.000 0.445 385 D N 4.132 124.553 120.400 0.035 0.000 2.419 385 D HA -0.044 4.595 4.640 -0.002 0.000 0.236 385 D C 0.764 177.089 176.300 0.042 0.000 1.165 385 D CA 0.190 54.214 54.000 0.039 0.000 0.882 385 D CB 0.745 41.573 40.800 0.046 0.000 1.201 385 D HN 0.412 nan 8.370 nan 0.000 0.443 386 D N 0.423 120.845 120.400 0.036 0.000 2.182 386 D HA -0.161 4.478 4.640 -0.002 0.000 0.201 386 D C 0.932 177.255 176.300 0.038 0.000 0.986 386 D CA 1.117 55.138 54.000 0.035 0.000 0.847 386 D CB -0.032 40.785 40.800 0.029 0.000 0.942 386 D HN 0.532 nan 8.370 nan 0.000 0.467 387 D N -0.221 120.203 120.400 0.040 0.000 2.358 387 D HA 0.008 4.647 4.640 -0.002 0.000 0.224 387 D C 0.011 176.345 176.300 0.057 0.000 1.123 387 D CA -0.249 53.773 54.000 0.038 0.000 0.833 387 D CB -0.116 40.699 40.800 0.026 0.000 0.946 387 D HN -0.108 nan 8.370 nan 0.000 0.505 388 V N 1.040 121.006 119.914 0.086 0.000 2.432 388 V HA 0.184 4.303 4.120 -0.002 0.000 0.275 388 V C 0.439 176.638 176.094 0.175 0.000 1.043 388 V CA -0.958 61.435 62.300 0.155 0.000 0.925 388 V CB 1.845 33.780 31.823 0.186 0.000 0.985 388 V HN -0.012 nan 8.190 nan 0.000 0.466 389 V N 6.768 126.829 119.914 0.244 0.000 2.508 389 V HA 0.289 4.408 4.120 -0.002 0.000 0.281 389 V C 0.229 176.423 176.094 0.166 0.000 1.041 389 V CA 0.039 62.452 62.300 0.188 0.000 1.016 389 V CB 1.367 33.295 31.823 0.175 0.000 0.984 389 V HN 0.751 nan 8.190 nan 0.000 0.478 390 V N 2.336 122.281 119.914 0.051 0.000 3.019 390 V HA 0.697 4.816 4.120 -0.002 0.000 0.317 390 V C -0.365 175.714 176.094 -0.025 0.000 1.094 390 V CA -0.946 61.339 62.300 -0.025 0.000 1.000 390 V CB 2.004 33.821 31.823 -0.010 0.000 1.060 390 V HN 0.846 nan 8.190 nan 0.000 0.443 391 E N 1.215 121.391 120.200 -0.040 0.000 2.114 391 E HA 0.647 4.996 4.350 -0.002 0.000 0.266 391 E C -0.926 175.685 176.600 0.018 0.000 0.896 391 E CA -0.554 55.839 56.400 -0.012 0.000 0.750 391 E CB 1.677 31.370 29.700 -0.012 0.000 1.121 391 E HN 1.017 nan 8.360 nan 0.000 0.413 392 V N 1.086 121.015 119.914 0.025 0.000 3.181 392 V HA 0.727 4.846 4.120 -0.002 0.000 0.308 392 V C -2.879 173.238 176.094 0.038 0.000 1.214 392 V CA -2.716 59.608 62.300 0.040 0.000 1.053 392 V CB 1.608 33.453 31.823 0.038 0.000 1.069 392 V HN 0.505 nan 8.190 nan 0.000 0.441 393 P HA 0.775 nan 4.420 nan 0.000 0.281 393 P C -0.953 176.367 177.300 0.032 0.000 1.249 393 P CA -0.156 62.941 63.100 -0.004 0.000 0.810 393 P CB 1.455 33.095 31.700 -0.100 0.000 1.008 394 A N 1.821 124.688 122.820 0.078 0.000 2.589 394 A HA 0.586 4.905 4.320 -0.002 0.000 0.296 394 A C -1.680 176.013 177.584 0.182 0.000 1.062 394 A CA -0.596 51.513 52.037 0.120 0.000 0.686 394 A CB 0.829 19.906 19.000 0.129 0.000 1.282 394 A HN 0.512 nan 8.150 nan 0.000 0.404 395 L N 1.956 123.288 121.223 0.182 0.000 2.326 395 L HA 0.730 5.069 4.340 -0.002 0.000 0.278 395 L C -0.830 176.209 176.870 0.280 0.000 1.092 395 L CA 0.050 55.023 54.840 0.223 0.000 0.810 395 L CB 1.302 43.472 42.059 0.186 0.000 1.153 395 L HN 0.476 nan 8.230 nan 0.000 0.439 396 V N 5.025 125.135 119.914 0.328 0.000 2.540 396 V HA 0.668 4.787 4.120 -0.002 0.000 0.302 396 V C -0.721 175.454 176.094 0.135 0.000 1.035 396 V CA -0.417 61.977 62.300 0.157 0.000 0.873 396 V CB 1.631 33.445 31.823 -0.016 0.000 0.992 396 V HN 1.006 nan 8.190 nan 0.000 0.428 397 D N 2.603 123.046 120.400 0.072 0.000 2.895 397 D HA 0.253 4.892 4.640 -0.002 0.000 0.320 397 D C 0.769 177.079 176.300 0.018 0.000 1.249 397 D CA -0.479 53.563 54.000 0.071 0.000 0.997 397 D CB 0.765 41.650 40.800 0.142 0.000 1.430 397 D HN 0.389 nan 8.370 nan 0.000 0.558 398 K N -0.405 120.017 120.400 0.037 0.000 2.280 398 K HA -0.073 4.246 4.320 -0.002 0.000 0.202 398 K C 0.407 177.047 176.600 0.066 0.000 1.047 398 K CA 1.324 57.628 56.287 0.027 0.000 0.942 398 K CB -0.619 31.898 32.500 0.029 0.000 0.739 398 K HN 0.314 nan 8.250 nan 0.000 0.457 399 N N 0.542 119.322 118.700 0.134 0.000 2.322 399 N HA 0.126 4.865 4.740 -0.002 0.000 0.194 399 N C 0.123 175.718 175.510 0.142 0.000 1.126 399 N CA 0.175 53.331 53.050 0.176 0.000 0.845 399 N CB 1.047 39.672 38.487 0.231 0.000 0.976 399 N HN 0.500 nan 8.380 nan 0.000 0.475 400 G N 0.794 109.605 108.800 0.018 0.000 2.428 400 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.202 400 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.202 400 G C -0.905 173.745 174.900 -0.416 0.000 1.247 400 G CA -0.931 44.105 45.100 -0.106 0.000 1.020 400 G HN 0.055 nan 8.290 nan 0.000 0.529 401 I N 2.254 122.645 120.570 -0.299 0.000 2.325 401 I HA 0.324 4.493 4.170 -0.002 0.000 0.291 401 I C -0.266 175.593 176.117 -0.431 0.000 1.019 401 I CA -0.554 60.592 61.300 -0.258 0.000 1.302 401 I CB 0.994 39.012 38.000 0.030 0.000 1.401 401 I HN 0.362 nan 8.210 nan 0.000 0.485 402 H N 6.295 125.423 119.070 0.097 0.000 2.725 402 H HA 0.322 4.877 4.556 -0.002 0.000 0.283 402 H C -2.464 172.902 175.328 0.064 0.000 1.110 402 H CA -2.435 53.655 56.048 0.071 0.000 1.289 402 H CB 0.759 30.554 29.762 0.055 0.000 1.400 402 H HN 0.270 nan 8.280 nan 0.000 0.493 403 P HA -0.022 nan 4.420 nan 0.000 0.265 403 P C 0.398 177.745 177.300 0.077 0.000 1.193 403 P CA 0.308 63.459 63.100 0.087 0.000 0.765 403 P CB 1.170 32.911 31.700 0.068 0.000 0.823 404 E N 2.069 122.300 120.200 0.051 0.000 2.371 404 E HA 0.112 4.461 4.350 -0.002 0.000 0.257 404 E C -0.072 176.545 176.600 0.028 0.000 1.134 404 E CA -0.467 55.948 56.400 0.026 0.000 0.919 404 E CB 0.540 30.234 29.700 -0.010 0.000 1.025 404 E HN 0.324 nan 8.360 nan 0.000 0.438 405 K N 1.472 121.884 120.400 0.020 0.000 2.249 405 K HA 0.225 4.544 4.320 -0.002 0.000 0.280 405 K C -0.350 176.265 176.600 0.025 0.000 1.033 405 K CA -0.586 55.716 56.287 0.024 0.000 0.946 405 K CB 0.646 33.156 32.500 0.017 0.000 1.005 405 K HN 0.258 nan 8.250 nan 0.000 0.469 406 I N 4.123 124.717 120.570 0.040 0.000 2.379 406 I HA 0.051 4.220 4.170 -0.002 0.000 0.290 406 I C 0.080 176.224 176.117 0.045 0.000 1.063 406 I CA 0.044 61.375 61.300 0.052 0.000 1.351 406 I CB -0.312 37.736 38.000 0.079 0.000 1.410 406 I HN 0.716 nan 8.210 nan 0.000 0.505 407 E N 7.144 127.370 120.200 0.043 0.000 2.343 407 E HA 0.505 4.854 4.350 -0.002 0.000 0.286 407 E C -2.994 173.641 176.600 0.058 0.000 0.915 407 E CA -1.938 54.484 56.400 0.038 0.000 0.784 407 E CB 1.684 31.395 29.700 0.019 0.000 1.251 407 E HN 0.162 nan 8.360 nan 0.000 0.407 408 P HA 0.154 nan 4.420 nan 0.000 0.270 408 P C -2.451 174.881 177.300 0.053 0.000 1.223 408 P CA -0.997 62.135 63.100 0.053 0.000 0.785 408 P CB -0.112 31.630 31.700 0.069 0.000 0.923 409 P HA 0.090 nan 4.420 nan 0.000 0.272 409 P C -0.216 177.123 177.300 0.066 0.000 1.240 409 P CA -0.041 63.072 63.100 0.020 0.000 0.791 409 P CB 0.338 31.956 31.700 -0.137 0.000 0.978 410 L N 2.903 124.212 121.223 0.143 0.000 2.485 410 L HA 0.114 4.453 4.340 -0.002 0.000 0.275 410 L C -1.848 175.074 176.870 0.086 0.000 1.207 410 L CA -1.383 53.517 54.840 0.100 0.000 0.855 410 L CB -0.367 41.723 42.059 0.052 0.000 1.114 410 L HN 0.263 nan 8.230 nan 0.000 0.485 411 P HA -0.003 nan 4.420 nan 0.000 0.269 411 P C -0.124 177.146 177.300 -0.050 0.000 1.209 411 P CA -0.201 62.872 63.100 -0.046 0.000 0.776 411 P CB 0.521 32.170 31.700 -0.086 0.000 0.876 412 D N 1.960 122.331 120.400 -0.049 0.000 2.158 412 D HA -0.163 4.476 4.640 -0.002 0.000 0.197 412 D C 1.782 177.948 176.300 -0.223 0.000 0.995 412 D CA 1.423 55.378 54.000 -0.074 0.000 0.846 412 D CB -0.117 40.632 40.800 -0.085 0.000 0.941 412 D HN 0.392 nan 8.370 nan 0.000 0.456 413 R N 0.254 120.620 120.500 -0.224 0.000 2.105 413 R HA -0.083 4.256 4.340 -0.002 0.000 0.239 413 R C 2.398 178.676 176.300 -0.037 0.000 1.135 413 R CA 0.616 56.574 56.100 -0.236 0.000 0.967 413 R CB -0.341 29.872 30.300 -0.145 0.000 0.861 413 R HN 0.100 nan 8.270 nan 0.000 0.442 414 V N 0.381 120.218 119.914 -0.128 0.000 2.295 414 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 414 V C 2.315 178.230 176.094 -0.298 0.000 1.049 414 V CA 1.631 63.667 62.300 -0.441 0.000 1.024 414 V CB -0.259 31.049 31.823 -0.860 0.000 0.648 414 V HN 0.125 nan 8.190 nan 0.000 0.447 415 V N -0.279 119.490 119.914 -0.242 0.000 2.307 415 V HA -0.261 3.858 4.120 -0.002 0.000 0.245 415 V C 2.374 178.375 176.094 -0.154 0.000 1.045 415 V CA 2.144 64.318 62.300 -0.210 0.000 1.024 415 V CB -0.674 30.978 31.823 -0.285 0.000 0.651 415 V HN 0.520 nan 8.190 nan 0.000 0.449 416 K N -0.954 119.300 120.400 -0.243 0.000 2.062 416 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 416 K C 1.891 178.480 176.600 -0.018 0.000 1.051 416 K CA 1.563 57.690 56.287 -0.267 0.000 0.941 416 K CB -0.146 31.954 32.500 -0.667 0.000 0.719 416 K HN 0.518 nan 8.250 nan 0.000 0.440 417 Y N -2.430 117.983 120.300 0.187 0.000 2.442 417 Y HA 0.133 4.683 4.550 -0.001 0.000 0.250 417 Y C 1.425 177.505 175.900 0.300 0.000 1.113 417 Y CA -0.643 57.635 58.100 0.296 0.000 1.273 417 Y CB -0.157 38.551 38.460 0.413 0.000 1.138 417 Y HN 0.067 nan 8.280 nan 0.000 0.522 418 Y N -0.651 119.671 120.300 0.035 0.000 2.740 418 Y HA 0.172 4.721 4.550 -0.001 0.000 0.257 418 Y C 1.845 177.573 175.900 -0.287 0.000 1.064 418 Y CA 0.619 58.439 58.100 -0.467 0.000 1.351 418 Y CB -0.327 37.648 38.460 -0.808 0.000 1.439 418 Y HN -0.155 nan 8.280 nan 0.000 0.488 419 L N 0.316 121.541 121.223 0.002 0.000 2.046 419 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 419 L C 2.456 179.341 176.870 0.024 0.000 1.077 419 L CA 1.561 56.404 54.840 0.006 0.000 0.747 419 L CB -0.527 41.530 42.059 -0.003 0.000 0.896 419 L HN 0.199 nan 8.230 nan 0.000 0.432 420 R N -0.235 120.290 120.500 0.042 0.000 2.083 420 R HA -0.155 4.184 4.340 -0.002 0.000 0.237 420 R C -0.232 176.146 176.300 0.130 0.000 1.137 420 R CA 1.681 57.830 56.100 0.083 0.000 0.951 420 R CB -1.297 29.049 30.300 0.076 0.000 0.851 420 R HN 0.335 nan 8.270 nan 0.000 0.434 421 P HA -0.106 nan 4.420 nan 0.000 0.217 421 P C 0.759 178.183 177.300 0.207 0.000 1.151 421 P CA 1.008 64.233 63.100 0.208 0.000 0.828 421 P CB 0.077 31.962 31.700 0.309 0.000 0.788 422 R N 0.307 120.920 120.500 0.188 0.000 2.096 422 R HA -0.043 4.296 4.340 -0.002 0.000 0.235 422 R C 2.064 178.535 176.300 0.285 0.000 1.127 422 R CA 1.484 57.700 56.100 0.194 0.000 0.968 422 R CB -1.536 28.771 30.300 0.012 0.000 0.861 422 R HN 0.122 nan 8.270 nan 0.000 0.440 423 I N 0.053 120.782 120.570 0.265 0.000 2.315 423 I HA -0.241 3.928 4.170 -0.002 0.000 0.248 423 I C 2.512 178.737 176.117 0.180 0.000 1.117 423 I CA 1.380 62.862 61.300 0.304 0.000 1.404 423 I CB -0.240 37.908 38.000 0.248 0.000 1.071 423 I HN 0.323 nan 8.210 nan 0.000 0.419 424 M N 0.640 120.335 119.600 0.158 0.000 2.108 424 M HA -0.261 4.218 4.480 -0.002 0.000 0.261 424 M C 2.416 178.803 176.300 0.145 0.000 1.066 424 M CA 1.925 57.304 55.300 0.132 0.000 1.107 424 M CB -0.157 32.518 32.600 0.125 0.000 1.356 424 M HN 0.083 nan 8.290 nan 0.000 0.406 425 R N -0.331 120.274 120.500 0.176 0.000 2.148 425 R HA -0.111 4.228 4.340 -0.002 0.000 0.227 425 R C 2.322 178.717 176.300 0.159 0.000 1.103 425 R CA 1.403 57.645 56.100 0.235 0.000 0.983 425 R CB -0.405 30.054 30.300 0.264 0.000 0.874 425 R HN 0.498 nan 8.270 nan 0.000 0.451 426 M N 1.081 120.711 119.600 0.051 0.000 2.117 426 M HA -0.149 4.330 4.480 -0.002 0.000 0.262 426 M C 1.293 177.518 176.300 -0.125 0.000 1.065 426 M CA 1.840 57.032 55.300 -0.180 0.000 1.114 426 M CB -0.205 32.078 32.600 -0.528 0.000 1.361 426 M HN 0.003 nan 8.290 nan 0.000 0.408 427 E N 0.338 120.527 120.200 -0.017 0.000 2.110 427 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 427 E C 2.075 178.718 176.600 0.071 0.000 0.988 427 E CA 1.500 57.912 56.400 0.020 0.000 0.804 427 E CB -0.494 29.239 29.700 0.055 0.000 0.745 427 E HN 0.633 nan 8.360 nan 0.000 0.458 428 M N 0.240 119.923 119.600 0.137 0.000 2.132 428 M HA -0.111 4.368 4.480 -0.002 0.000 0.263 428 M C 2.451 178.910 176.300 0.264 0.000 1.065 428 M CA 1.497 56.939 55.300 0.237 0.000 1.122 428 M CB -0.342 32.464 32.600 0.343 0.000 1.365 428 M HN 0.049 nan 8.290 nan 0.000 0.411 429 A N 0.368 123.210 122.820 0.036 0.000 1.902 429 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 429 A C 2.013 179.578 177.584 -0.031 0.000 1.181 429 A CA 1.545 53.376 52.037 -0.343 0.000 0.623 429 A CB -0.713 17.818 19.000 -0.782 0.000 0.818 429 A HN 0.354 nan 8.150 nan 0.000 0.443 430 L N -0.500 120.711 121.223 -0.021 0.000 2.109 430 L HA -0.089 4.250 4.340 -0.002 0.000 0.207 430 L C 2.420 179.395 176.870 0.175 0.000 1.086 430 L CA 2.112 56.991 54.840 0.065 0.000 0.760 430 L CB -0.579 41.471 42.059 -0.014 0.000 0.910 430 L HN 0.609 nan 8.230 nan 0.000 0.437 431 E N -0.459 119.828 120.200 0.145 0.000 2.072 431 E HA -0.230 4.119 4.350 -0.002 0.000 0.191 431 E C 2.229 178.954 176.600 0.207 0.000 0.985 431 E CA 1.061 57.553 56.400 0.153 0.000 0.801 431 E CB -0.013 29.761 29.700 0.124 0.000 0.750 431 E HN 0.447 nan 8.360 nan 0.000 0.452 432 A N 0.770 123.758 122.820 0.279 0.000 1.883 432 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 432 A C 2.035 179.892 177.584 0.454 0.000 1.186 432 A CA 1.507 53.787 52.037 0.405 0.000 0.624 432 A CB -1.017 18.273 19.000 0.482 0.000 0.822 432 A HN 0.524 nan 8.150 nan 0.000 0.444 433 F N 0.509 120.645 119.950 0.310 0.000 2.095 433 F HA -0.161 4.365 4.527 -0.002 0.000 0.298 433 F C 1.918 177.872 175.800 0.256 0.000 1.104 433 F CA 1.975 60.143 58.000 0.279 0.000 1.232 433 F CB -0.236 38.820 39.000 0.094 0.000 0.987 433 F HN 0.142 nan 8.300 nan 0.000 0.475 434 L N -0.408 120.938 121.223 0.205 0.000 2.109 434 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 434 L C 2.502 179.386 176.870 0.022 0.000 1.086 434 L CA 1.695 56.587 54.840 0.087 0.000 0.760 434 L CB -1.012 41.142 42.059 0.158 0.000 0.910 434 L HN 0.347 nan 8.230 nan 0.000 0.437 435 T N -4.277 110.291 114.554 0.023 0.000 3.044 435 T HA 0.162 4.511 4.350 -0.002 0.000 0.255 435 T C 1.541 176.093 174.700 -0.247 0.000 1.073 435 T CA 0.557 62.622 62.100 -0.057 0.000 1.125 435 T CB 0.377 69.243 68.868 -0.002 0.000 0.908 435 T HN 0.410 nan 8.240 nan 0.000 0.480 436 G N 1.649 110.205 108.800 -0.406 0.000 2.143 436 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.248 436 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.248 436 G C -0.223 174.546 174.900 -0.217 0.000 0.991 436 G CA 0.151 44.669 45.100 -0.970 0.000 0.689 436 G HN 0.718 nan 8.290 nan 0.000 0.522 437 D N 0.197 120.613 120.400 0.026 0.000 2.393 437 D HA 0.366 5.005 4.640 -0.002 0.000 0.232 437 D C 1.536 177.941 176.300 0.176 0.000 1.192 437 D CA -0.736 53.314 54.000 0.084 0.000 0.882 437 D CB 0.342 41.173 40.800 0.052 0.000 1.038 437 D HN 0.031 nan 8.370 nan 0.000 0.499 438 I N 4.486 125.150 120.570 0.157 0.000 2.530 438 I HA -0.215 3.954 4.170 -0.002 0.000 0.257 438 I C 1.970 178.040 176.117 -0.079 0.000 1.179 438 I CA 1.156 62.434 61.300 -0.037 0.000 1.440 438 I CB 0.000 37.945 38.000 -0.092 0.000 1.087 438 I HN 0.354 nan 8.210 nan 0.000 0.440 439 R N -0.173 120.317 120.500 -0.016 0.000 2.139 439 R HA -0.175 4.164 4.340 -0.002 0.000 0.243 439 R C 2.084 178.362 176.300 -0.038 0.000 1.145 439 R CA 1.401 57.492 56.100 -0.016 0.000 0.976 439 R CB -0.548 29.774 30.300 0.035 0.000 0.866 439 R HN 0.320 nan 8.270 nan 0.000 0.449 440 I N 1.043 121.615 120.570 0.004 0.000 2.226 440 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 440 I C 2.332 178.411 176.117 -0.063 0.000 1.100 440 I CA 1.536 62.852 61.300 0.027 0.000 1.374 440 I CB -0.712 37.362 38.000 0.123 0.000 1.057 440 I HN 0.171 nan 8.210 nan 0.000 0.413 441 I N 0.441 120.938 120.570 -0.121 0.000 2.439 441 I HA -0.254 3.915 4.170 -0.002 0.000 0.251 441 I C 2.390 178.266 176.117 -0.402 0.000 1.139 441 I CA 1.056 62.186 61.300 -0.283 0.000 1.438 441 I CB -0.376 37.450 38.000 -0.290 0.000 1.085 441 I HN 0.202 nan 8.210 nan 0.000 0.427 442 K N 0.558 120.722 120.400 -0.393 0.000 2.097 442 K HA -0.219 4.100 4.320 -0.002 0.000 0.205 442 K C 2.035 178.130 176.600 -0.841 0.000 1.050 442 K CA 1.245 57.133 56.287 -0.665 0.000 0.938 442 K CB -0.073 32.079 32.500 -0.580 0.000 0.718 442 K HN 0.086 nan 8.250 nan 0.000 0.442 443 E N 1.430 121.409 120.200 -0.368 0.000 2.110 443 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 443 E C 1.793 178.309 176.600 -0.141 0.000 0.988 443 E CA 0.774 57.110 56.400 -0.108 0.000 0.804 443 E CB -0.164 29.549 29.700 0.022 0.000 0.745 443 E HN 0.168 nan 8.360 nan 0.000 0.458 444 L N -0.047 121.029 121.223 -0.246 0.000 2.042 444 L HA -0.113 4.226 4.340 -0.002 0.000 0.210 444 L C 2.085 178.803 176.870 -0.253 0.000 1.076 444 L CA 1.670 56.343 54.840 -0.278 0.000 0.749 444 L CB -0.292 41.422 42.059 -0.574 0.000 0.893 444 L HN 0.240 nan 8.230 nan 0.000 0.432 445 L N -1.978 119.035 121.223 -0.349 0.000 2.156 445 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 445 L C 2.408 179.235 176.870 -0.072 0.000 1.095 445 L CA 0.570 55.261 54.840 -0.248 0.000 0.770 445 L CB -0.737 41.114 42.059 -0.348 0.000 0.914 445 L HN 0.256 nan 8.230 nan 0.000 0.439 446 Y N 0.550 120.819 120.300 -0.052 0.000 2.333 446 Y HA -0.164 4.385 4.550 -0.002 0.000 0.290 446 Y C 2.494 178.380 175.900 -0.023 0.000 1.144 446 Y CA 0.875 58.958 58.100 -0.029 0.000 1.228 446 Y CB -0.520 37.920 38.460 -0.032 0.000 0.985 446 Y HN 0.106 nan 8.280 nan 0.000 0.542 447 R N -0.299 120.270 120.500 0.114 0.000 2.300 447 R HA 0.012 4.351 4.340 -0.002 0.000 0.199 447 R C 0.243 176.563 176.300 0.034 0.000 0.920 447 R CA 0.022 56.159 56.100 0.061 0.000 1.046 447 R CB 0.064 30.391 30.300 0.046 0.000 0.984 447 R HN 0.131 nan 8.270 nan 0.000 0.493 448 D N 1.961 122.380 120.400 0.031 0.000 2.425 448 D HA 0.005 4.644 4.640 -0.002 0.000 0.247 448 D C -1.356 174.929 176.300 -0.024 0.000 1.147 448 D CA -1.689 52.328 54.000 0.028 0.000 0.879 448 D CB 1.495 42.341 40.800 0.077 0.000 1.179 448 D HN -0.032 nan 8.370 nan 0.000 0.456 449 P HA -0.093 nan 4.420 nan 0.000 0.225 449 P C 0.797 177.959 177.300 -0.231 0.000 1.148 449 P CA 0.773 63.761 63.100 -0.187 0.000 0.779 449 P CB 0.342 31.873 31.700 -0.281 0.000 0.780 450 R N -0.917 119.435 120.500 -0.247 0.000 2.276 450 R HA 0.119 4.458 4.340 -0.002 0.000 0.196 450 R C 0.681 176.813 176.300 -0.281 0.000 0.961 450 R CA 0.329 56.258 56.100 -0.286 0.000 1.024 450 R CB -0.367 29.753 30.300 -0.300 0.000 0.940 450 R HN 0.096 nan 8.270 nan 0.000 0.480 451 T N 1.203 115.692 114.554 -0.108 0.000 2.834 451 T HA 0.119 4.468 4.350 -0.002 0.000 0.298 451 T C 0.825 175.487 174.700 -0.063 0.000 0.966 451 T CA 0.278 62.346 62.100 -0.053 0.000 1.141 451 T CB 1.354 70.294 68.868 0.120 0.000 0.905 451 T HN 0.124 nan 8.240 nan 0.000 0.535 452 K N 1.172 121.527 120.400 -0.074 0.000 2.425 452 K HA 0.195 4.514 4.320 -0.002 0.000 0.201 452 K C 0.621 177.207 176.600 -0.023 0.000 1.128 452 K CA -0.062 56.191 56.287 -0.057 0.000 1.000 452 K CB 0.681 33.133 32.500 -0.081 0.000 0.961 452 K HN 0.672 nan 8.250 nan 0.000 0.555 453 S N -0.916 114.786 115.700 0.003 0.000 2.615 453 S HA 0.230 4.699 4.470 -0.002 0.000 0.269 453 S C -0.491 174.150 174.600 0.067 0.000 1.161 453 S CA -0.808 57.403 58.200 0.018 0.000 0.817 453 S CB 1.408 64.610 63.200 0.004 0.000 1.131 453 S HN -0.130 nan 8.310 nan 0.000 0.467 454 D N 0.866 121.303 120.400 0.060 0.000 2.183 454 D HA 0.028 4.667 4.640 -0.002 0.000 0.203 454 D C 1.430 177.781 176.300 0.084 0.000 0.969 454 D CA 1.291 55.364 54.000 0.123 0.000 0.842 454 D CB -0.141 40.693 40.800 0.057 0.000 0.957 454 D HN 0.651 nan 8.370 nan 0.000 0.484 455 E N 0.730 120.951 120.200 0.035 0.000 2.077 455 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 455 E C 1.935 178.524 176.600 -0.018 0.000 0.989 455 E CA 0.645 57.049 56.400 0.007 0.000 0.800 455 E CB -0.248 29.456 29.700 0.006 0.000 0.746 455 E HN 0.350 nan 8.360 nan 0.000 0.452 456 Q N 0.503 120.309 119.800 0.010 0.000 2.061 456 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 456 Q C 2.039 178.042 176.000 0.006 0.000 0.984 456 Q CA 1.819 57.632 55.803 0.017 0.000 0.846 456 Q CB 0.032 28.793 28.738 0.038 0.000 0.902 456 Q HN 0.218 nan 8.270 nan 0.000 0.421 457 V N 1.419 121.357 119.914 0.041 0.000 2.295 457 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 457 V C 2.305 178.325 176.094 -0.123 0.000 1.049 457 V CA 1.973 64.254 62.300 -0.031 0.000 1.024 457 V CB -0.610 31.180 31.823 -0.055 0.000 0.648 457 V HN 0.373 nan 8.190 nan 0.000 0.447 458 E N 0.453 120.602 120.200 -0.086 0.000 2.077 458 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 458 E C 2.230 178.720 176.600 -0.182 0.000 0.989 458 E CA 1.270 57.605 56.400 -0.110 0.000 0.800 458 E CB -0.247 29.418 29.700 -0.059 0.000 0.746 458 E HN 0.603 nan 8.360 nan 0.000 0.452 459 K N 0.515 120.753 120.400 -0.269 0.000 2.057 459 K HA -0.054 4.265 4.320 -0.002 0.000 0.206 459 K C 2.273 178.481 176.600 -0.653 0.000 1.050 459 K CA 0.855 56.858 56.287 -0.473 0.000 0.935 459 K CB -0.294 31.802 32.500 -0.674 0.000 0.715 459 K HN -0.041 nan 8.250 nan 0.000 0.439 460 V N 1.854 121.387 119.914 -0.635 0.000 2.343 460 V HA -0.221 3.898 4.120 -0.002 0.000 0.247 460 V C 1.923 177.898 176.094 -0.198 0.000 1.051 460 V CA 1.548 63.636 62.300 -0.355 0.000 1.036 460 V CB -0.191 31.591 31.823 -0.068 0.000 0.654 460 V HN 0.257 nan 8.190 nan 0.000 0.451 461 I N 0.054 120.495 120.570 -0.214 0.000 2.202 461 I HA -0.232 3.937 4.170 -0.002 0.000 0.242 461 I C 2.534 178.575 176.117 -0.126 0.000 1.091 461 I CA 2.115 63.307 61.300 -0.180 0.000 1.368 461 I CB -0.447 37.426 38.000 -0.211 0.000 1.058 461 I HN 0.469 nan 8.210 nan 0.000 0.410 462 E N 1.266 121.390 120.200 -0.127 0.000 2.085 462 E HA -0.281 4.068 4.350 -0.002 0.000 0.194 462 E C 2.060 178.640 176.600 -0.034 0.000 0.994 462 E CA 1.506 57.861 56.400 -0.076 0.000 0.801 462 E CB -0.005 29.647 29.700 -0.079 0.000 0.743 462 E HN 0.446 nan 8.360 nan 0.000 0.453 463 E N 0.020 120.202 120.200 -0.030 0.000 2.106 463 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 463 E C 2.200 178.834 176.600 0.057 0.000 0.984 463 E CA 1.002 57.431 56.400 0.049 0.000 0.806 463 E CB -0.020 29.769 29.700 0.149 0.000 0.750 463 E HN 0.413 nan 8.360 nan 0.000 0.458 464 I N 0.837 121.428 120.570 0.034 0.000 2.252 464 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 464 I C 2.180 178.347 176.117 0.083 0.000 1.102 464 I CA 0.901 62.236 61.300 0.057 0.000 1.385 464 I CB -0.100 37.915 38.000 0.025 0.000 1.064 464 I HN 0.112 nan 8.210 nan 0.000 0.414 465 L N 0.430 121.677 121.223 0.040 0.000 2.456 465 L HA -0.085 4.254 4.340 -0.002 0.000 0.224 465 L C 2.421 179.324 176.870 0.055 0.000 1.148 465 L CA 0.605 55.474 54.840 0.048 0.000 0.825 465 L CB -0.503 41.562 42.059 0.010 0.000 0.937 465 L HN 0.224 nan 8.230 nan 0.000 0.450 466 A N -0.441 122.411 122.820 0.053 0.000 2.218 466 A HA 0.195 4.514 4.320 -0.002 0.000 0.209 466 A C 1.069 178.696 177.584 0.071 0.000 1.168 466 A CA -0.227 51.842 52.037 0.053 0.000 0.804 466 A CB -0.123 18.904 19.000 0.044 0.000 0.834 466 A HN 0.210 nan 8.150 nan 0.000 0.482 467 L N 0.066 121.348 121.223 0.099 0.000 2.514 467 L HA 0.049 4.388 4.340 -0.002 0.000 0.280 467 L C -1.348 175.585 176.870 0.105 0.000 1.223 467 L CA -1.208 53.704 54.840 0.120 0.000 0.864 467 L CB 0.460 42.632 42.059 0.189 0.000 1.118 467 L HN 0.095 nan 8.230 nan 0.000 0.494 468 P HA -0.209 nan 4.420 nan 0.000 0.216 468 P C 1.006 178.343 177.300 0.062 0.000 1.150 468 P CA 1.109 64.249 63.100 0.067 0.000 0.843 468 P CB 0.058 31.794 31.700 0.060 0.000 0.787 469 E N -1.393 118.854 120.200 0.079 0.000 2.511 469 E HA -0.071 4.278 4.350 -0.002 0.000 0.196 469 E C 0.389 177.007 176.600 0.030 0.000 1.066 469 E CA 0.750 57.172 56.400 0.037 0.000 0.871 469 E CB -0.852 28.857 29.700 0.014 0.000 0.863 469 E HN 0.257 nan 8.360 nan 0.000 0.520 470 N N 1.218 119.964 118.700 0.076 0.000 2.273 470 N HA 0.005 4.744 4.740 -0.002 0.000 0.231 470 N C 0.995 176.538 175.510 0.054 0.000 1.134 470 N CA 0.059 53.158 53.050 0.082 0.000 0.856 470 N CB 0.726 39.295 38.487 0.137 0.000 1.068 470 N HN 0.178 nan 8.380 nan 0.000 0.510 471 E N 1.960 122.184 120.200 0.040 0.000 2.051 471 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 471 E C 1.688 178.293 176.600 0.008 0.000 0.991 471 E CA 1.535 57.950 56.400 0.025 0.000 0.799 471 E CB 0.058 29.771 29.700 0.022 0.000 0.748 471 E HN 0.602 nan 8.360 nan 0.000 0.449 472 E N -0.070 120.139 120.200 0.015 0.000 2.208 472 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 472 E C 2.278 178.810 176.600 -0.113 0.000 0.988 472 E CA 1.083 57.481 56.400 -0.003 0.000 0.828 472 E CB -0.451 29.279 29.700 0.051 0.000 0.763 472 E HN 0.397 nan 8.360 nan 0.000 0.478 473 M N 1.050 120.562 119.600 -0.146 0.000 2.086 473 M HA -0.175 4.304 4.480 -0.002 0.000 0.261 473 M C 2.663 178.881 176.300 -0.137 0.000 1.067 473 M CA 1.679 56.721 55.300 -0.430 0.000 1.116 473 M CB -0.089 32.447 32.600 -0.106 0.000 1.348 473 M HN 0.066 nan 8.290 nan 0.000 0.407 474 R N 0.447 120.938 120.500 -0.015 0.000 2.091 474 R HA -0.175 4.164 4.340 -0.002 0.000 0.238 474 R C 2.007 178.307 176.300 0.001 0.000 1.136 474 R CA 1.935 58.053 56.100 0.031 0.000 0.959 474 R CB -0.178 30.136 30.300 0.024 0.000 0.856 474 R HN 0.437 nan 8.270 nan 0.000 0.437 475 K N -1.028 119.352 120.400 -0.033 0.000 2.097 475 K HA -0.204 4.115 4.320 -0.002 0.000 0.205 475 K C 2.036 178.586 176.600 -0.083 0.000 1.050 475 K CA 1.577 57.839 56.287 -0.043 0.000 0.938 475 K CB -0.338 32.143 32.500 -0.032 0.000 0.718 475 K HN 0.363 nan 8.250 nan 0.000 0.442 476 H N -0.267 118.631 119.070 -0.287 0.000 2.387 476 H HA -0.145 4.410 4.556 -0.002 0.000 0.299 476 H C 1.120 176.177 175.328 -0.453 0.000 1.090 476 H CA 1.695 57.471 56.048 -0.452 0.000 1.332 476 H CB -0.004 29.261 29.762 -0.828 0.000 1.386 476 H HN 0.170 nan 8.280 nan 0.000 0.516 477 Y N -0.064 120.097 120.300 -0.233 0.000 2.466 477 Y HA 0.183 4.733 4.550 -0.001 0.000 0.272 477 Y C 0.576 176.379 175.900 -0.162 0.000 1.169 477 Y CA -0.246 57.716 58.100 -0.229 0.000 1.285 477 Y CB 0.063 38.440 38.460 -0.140 0.000 1.078 477 Y HN 0.103 nan 8.280 nan 0.000 0.523 478 L N 1.665 122.879 121.223 -0.016 0.000 2.540 478 L HA -0.061 4.278 4.340 -0.002 0.000 0.276 478 L C 0.476 177.322 176.870 -0.040 0.000 1.212 478 L CA 0.288 55.115 54.840 -0.022 0.000 0.893 478 L CB 0.370 42.409 42.059 -0.033 0.000 1.138 478 L HN 0.057 nan 8.230 nan 0.000 0.491 479 K N 3.306 123.692 120.400 -0.023 0.000 2.448 479 K HA 0.474 4.793 4.320 -0.002 0.000 0.278 479 K C 0.096 176.676 176.600 -0.033 0.000 1.009 479 K CA 0.302 56.574 56.287 -0.026 0.000 0.995 479 K CB 0.627 33.118 32.500 -0.015 0.000 0.917 479 K HN 0.700 nan 8.250 nan 0.000 0.481 480 R N 0.000 120.477 120.500 -0.039 0.000 2.786 480 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 480 R CA 0.000 nan 56.100 nan 0.000 0.921 480 R CB 0.000 nan 30.300 nan 0.000 0.687 480 R HN 0.000 nan 8.270 nan 0.000 0.535