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 2wkh_1_B DATA FIRST_RESID 19 DATA SEQUENCE MGSITENTSW NKEFSAEAVN GVFVLcKSSS KScATNDLAR ASKEYLPAST DATA SEQUENCE FCIPNAIIGL ETGVIKNEHQ VFKWDGKPRA MKQWERDLTL RGAIQVSAVP DATA SEQUENCE VFQQIAREVG EVRMQKYLKK FSYGNQNISG GIDKFWLEGQ LRISAVNQVE DATA SEQUENCE FLESLYLNKL SASKENQLIV KEALVTEAAP EYLVHSKTGF SGVGTESNPG DATA SEQUENCE VAWWVGWVEK ETEVYFFAFN MDIDNESKLP LRKSIPTKIM ESEGII 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.285 176.300 -0.025 0.000 1.140 19 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 19 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 20 G N 0.431 109.223 108.800 -0.014 0.000 2.743 20 G HA2 0.366 4.326 3.960 -0.000 0.000 0.206 20 G HA3 0.366 4.326 3.960 -0.000 0.000 0.206 20 G C 0.107 175.005 174.900 -0.002 0.000 1.115 20 G CA 0.852 45.947 45.100 -0.009 0.000 0.782 20 G HN 0.910 nan 8.290 nan 0.000 0.524 21 S N -1.218 114.484 115.700 0.003 0.000 2.565 21 S HA 0.708 5.178 4.470 -0.000 0.000 0.269 21 S C -1.471 173.136 174.600 0.011 0.000 1.153 21 S CA -0.798 57.405 58.200 0.005 0.000 0.835 21 S CB 2.241 65.443 63.200 0.004 0.000 1.122 21 S HN 0.314 nan 8.310 nan 0.000 0.462 22 I N 1.024 121.598 120.570 0.008 0.000 2.686 22 I HA 0.702 4.872 4.170 -0.000 0.000 0.295 22 I C -1.519 174.596 176.117 -0.004 0.000 1.114 22 I CA -0.219 61.087 61.300 0.010 0.000 1.038 22 I CB 2.329 40.339 38.000 0.016 0.000 1.238 22 I HN 0.892 nan 8.210 nan 0.000 0.420 23 T N 5.066 119.610 114.554 -0.016 0.000 2.916 23 T HA 0.252 4.602 4.350 -0.000 0.000 0.298 23 T C -0.978 173.676 174.700 -0.077 0.000 1.031 23 T CA -0.453 61.621 62.100 -0.044 0.000 0.993 23 T CB 1.709 70.546 68.868 -0.051 0.000 1.045 23 T HN 0.595 nan 8.240 nan 0.000 0.454 24 E N 2.346 122.499 120.200 -0.077 0.000 2.289 24 E HA 0.192 4.542 4.350 -0.000 0.000 0.278 24 E C -0.222 176.276 176.600 -0.170 0.000 1.032 24 E CA -0.283 56.058 56.400 -0.098 0.000 0.854 24 E CB 0.513 30.177 29.700 -0.060 0.000 1.046 24 E HN 0.597 nan 8.360 nan 0.000 0.409 25 N N 3.314 121.852 118.700 -0.271 0.000 2.623 25 N HA 0.045 4.785 4.740 -0.000 0.000 0.256 25 N C 0.347 175.705 175.510 -0.253 0.000 1.045 25 N CA -0.177 52.650 53.050 -0.370 0.000 0.863 25 N CB 0.818 38.845 38.487 -0.766 0.000 1.182 25 N HN 0.520 nan 8.380 nan 0.000 0.523 26 T N -0.586 113.899 114.554 -0.115 0.000 3.072 26 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 26 T C 1.929 176.653 174.700 0.040 0.000 1.127 26 T CA 1.030 63.118 62.100 -0.020 0.000 1.107 26 T CB -0.048 68.813 68.868 -0.012 0.000 0.910 26 T HN 0.367 nan 8.240 nan 0.000 0.513 27 S N 0.122 115.821 115.700 -0.002 0.000 2.402 27 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 27 S C 1.529 176.300 174.600 0.284 0.000 1.030 27 S CA 1.046 59.301 58.200 0.092 0.000 1.003 27 S CB -0.776 62.454 63.200 0.051 0.000 0.813 27 S HN 0.734 nan 8.310 nan 0.000 0.477 28 W N 2.350 123.732 121.300 0.135 0.000 2.611 28 W HA 0.218 4.878 4.660 -0.000 0.000 0.251 28 W C 1.715 178.417 176.519 0.305 0.000 1.265 28 W CA -0.198 57.272 57.345 0.209 0.000 1.295 28 W CB -1.388 28.237 29.460 0.276 0.000 1.129 28 W HN 0.399 nan 8.180 nan 0.000 0.630 29 N N 0.688 119.643 118.700 0.425 0.000 2.585 29 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 29 N C 1.710 177.421 175.510 0.336 0.000 1.102 29 N CA 0.834 54.097 53.050 0.356 0.000 0.920 29 N CB -0.315 38.264 38.487 0.153 0.000 0.963 29 N HN 0.322 nan 8.380 nan 0.000 0.447 30 K N 1.391 121.955 120.400 0.274 0.000 2.001 30 K HA -0.152 4.168 4.320 -0.000 0.000 0.214 30 K C 1.130 177.806 176.600 0.127 0.000 1.050 30 K CA 1.210 57.598 56.287 0.169 0.000 0.934 30 K CB 0.155 32.738 32.500 0.138 0.000 0.718 30 K HN 0.064 nan 8.250 nan 0.000 0.443 31 E N -0.247 120.004 120.200 0.085 0.000 2.268 31 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 31 E C 1.960 178.501 176.600 -0.098 0.000 0.995 31 E CA 0.845 57.202 56.400 -0.072 0.000 0.836 31 E CB -0.159 29.407 29.700 -0.225 0.000 0.763 31 E HN 0.334 nan 8.360 nan 0.000 0.491 32 F N 1.221 121.202 119.950 0.052 0.000 2.128 32 F HA -0.095 4.432 4.527 -0.000 0.000 0.295 32 F C 2.665 178.487 175.800 0.037 0.000 1.100 32 F CA 0.972 59.008 58.000 0.060 0.000 1.260 32 F CB -0.345 38.704 39.000 0.083 0.000 1.009 32 F HN -0.105 nan 8.300 nan 0.000 0.476 33 S N 0.103 115.942 115.700 0.232 0.000 2.345 33 S HA -0.179 4.291 4.470 -0.000 0.000 0.220 33 S C 2.382 177.027 174.600 0.075 0.000 1.031 33 S CA 1.013 59.291 58.200 0.131 0.000 0.996 33 S CB -0.863 62.400 63.200 0.105 0.000 0.882 33 S HN 0.352 nan 8.310 nan 0.000 0.445 34 A N 1.424 124.276 122.820 0.052 0.000 2.009 34 A HA -0.191 4.129 4.320 -0.000 0.000 0.222 34 A C 1.740 179.322 177.584 -0.003 0.000 1.175 34 A CA 1.597 53.641 52.037 0.012 0.000 0.651 34 A CB -0.331 18.662 19.000 -0.013 0.000 0.815 34 A HN 0.402 nan 8.150 nan 0.000 0.459 35 E N -1.706 118.493 120.200 -0.001 0.000 2.501 35 E HA 0.399 4.749 4.350 -0.000 0.000 0.200 35 E C 0.539 177.149 176.600 0.016 0.000 1.016 35 E CA 0.494 56.884 56.400 -0.016 0.000 0.921 35 E CB -0.054 29.611 29.700 -0.057 0.000 1.034 35 E HN 0.859 nan 8.360 nan 0.000 0.468 36 A N 0.516 123.361 122.820 0.042 0.000 2.610 36 A HA -0.180 4.140 4.320 -0.000 0.000 0.299 36 A C 0.093 177.722 177.584 0.075 0.000 1.487 36 A CA 0.608 52.677 52.037 0.053 0.000 0.743 36 A CB -2.019 16.998 19.000 0.029 0.000 1.070 36 A HN 0.071 nan 8.150 nan 0.000 0.439 37 V N 0.385 120.380 119.914 0.134 0.000 2.604 37 V HA 0.401 4.521 4.120 -0.000 0.000 0.305 37 V C 0.211 176.445 176.094 0.234 0.000 1.043 37 V CA -0.619 61.790 62.300 0.183 0.000 0.888 37 V CB 2.095 34.051 31.823 0.223 0.000 0.995 37 V HN 0.645 nan 8.190 nan 0.000 0.429 38 N N 2.731 121.507 118.700 0.125 0.000 2.425 38 N HA 0.774 5.514 4.740 -0.000 0.000 0.268 38 N C 0.078 175.578 175.510 -0.017 0.000 0.991 38 N CA -0.049 53.018 53.050 0.029 0.000 0.931 38 N CB 1.826 40.307 38.487 -0.009 0.000 1.130 38 N HN 1.010 nan 8.380 nan 0.000 0.493 39 G N -0.082 108.609 108.800 -0.182 0.000 2.342 39 G HA2 0.440 4.400 3.960 -0.000 0.000 0.297 39 G HA3 0.440 4.400 3.960 -0.000 0.000 0.297 39 G C -2.069 172.522 174.900 -0.515 0.000 1.313 39 G CA -0.405 44.542 45.100 -0.255 0.000 0.830 39 G HN 0.457 nan 8.290 nan 0.000 0.506 40 V N -0.533 119.161 119.914 -0.367 0.000 3.007 40 V HA 0.887 5.007 4.120 -0.000 0.000 0.311 40 V C -1.878 174.316 176.094 0.167 0.000 1.120 40 V CA -0.929 61.281 62.300 -0.150 0.000 0.980 40 V CB 1.989 33.771 31.823 -0.069 0.000 1.033 40 V HN 1.116 nan 8.190 nan 0.000 0.429 41 F N 4.716 124.823 119.950 0.262 0.000 2.556 41 F HA 0.820 5.347 4.527 -0.000 0.000 0.314 41 F C -0.948 175.090 175.800 0.396 0.000 1.106 41 F CA -0.780 57.468 58.000 0.412 0.000 0.911 41 F CB 2.166 41.459 39.000 0.489 0.000 1.190 41 F HN 0.322 nan 8.300 nan 0.000 0.448 42 V N 6.879 126.713 119.914 -0.133 0.000 2.483 42 V HA 0.541 4.661 4.120 -0.000 0.000 0.297 42 V C -1.402 174.511 176.094 -0.300 0.000 1.027 42 V CA -0.681 61.584 62.300 -0.057 0.000 0.855 42 V CB 1.641 33.508 31.823 0.072 0.000 0.995 42 V HN 0.641 nan 8.190 nan 0.000 0.424 43 L N 6.438 127.614 121.223 -0.078 0.000 2.406 43 L HA 0.818 5.158 4.340 -0.000 0.000 0.272 43 L C -0.730 176.254 176.870 0.190 0.000 0.980 43 L CA 0.163 54.998 54.840 -0.007 0.000 0.831 43 L CB 1.468 43.534 42.059 0.012 0.000 1.253 43 L HN 0.774 nan 8.230 nan 0.000 0.406 44 c N 3.329 122.065 118.600 0.227 0.000 2.507 44 c HA 0.547 5.117 4.570 -0.000 0.000 0.319 44 c C -0.171 174.050 174.090 0.218 0.000 1.208 44 c CA -1.189 55.271 56.329 0.219 0.000 1.619 44 c CB 1.517 44.138 42.510 0.185 0.000 2.230 44 c HN 0.812 nan 8.230 nan 0.000 0.492 45 K N 1.359 121.837 120.400 0.131 0.000 2.262 45 K HA 0.234 4.554 4.320 -0.000 0.000 0.282 45 K C 1.149 177.722 176.600 -0.045 0.000 1.066 45 K CA 0.020 56.272 56.287 -0.057 0.000 0.901 45 K CB 0.956 33.452 32.500 -0.007 0.000 1.089 45 K HN 0.826 nan 8.250 nan 0.000 0.476 46 S N 2.389 118.027 115.700 -0.104 0.000 2.402 46 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 46 S C 1.744 176.333 174.600 -0.018 0.000 1.021 46 S CA 2.033 60.249 58.200 0.026 0.000 0.974 46 S CB -0.117 63.114 63.200 0.053 0.000 0.800 46 S HN 0.764 nan 8.310 nan 0.000 0.484 47 S N 1.503 117.160 115.700 -0.072 0.000 2.368 47 S HA -0.086 4.383 4.470 -0.000 0.000 0.224 47 S C 2.064 176.654 174.600 -0.017 0.000 1.029 47 S CA 1.478 59.655 58.200 -0.038 0.000 0.988 47 S CB -1.031 62.140 63.200 -0.049 0.000 0.838 47 S HN 0.746 nan 8.310 nan 0.000 0.462 48 S N 0.507 116.199 115.700 -0.015 0.000 2.496 48 S HA 0.282 4.752 4.470 -0.000 0.000 0.224 48 S C 0.875 175.479 174.600 0.007 0.000 0.996 48 S CA 0.611 58.813 58.200 0.003 0.000 0.927 48 S CB -0.398 62.810 63.200 0.014 0.000 0.774 48 S HN 0.426 nan 8.310 nan 0.000 0.524 49 K N 0.921 121.326 120.400 0.009 0.000 3.446 49 K HA -0.141 4.179 4.320 -0.000 0.000 0.312 49 K C -0.167 176.443 176.600 0.017 0.000 1.329 49 K CA 0.906 57.197 56.287 0.008 0.000 0.935 49 K CB -2.270 30.227 32.500 -0.004 0.000 1.281 49 K HN 0.785 nan 8.250 nan 0.000 0.457 50 S N -1.287 114.432 115.700 0.032 0.000 2.578 50 S HA 0.806 5.276 4.470 -0.000 0.000 0.301 50 S C 0.145 174.785 174.600 0.067 0.000 1.091 50 S CA -0.613 57.611 58.200 0.039 0.000 1.032 50 S CB 2.315 65.536 63.200 0.034 0.000 1.064 50 S HN 0.233 nan 8.310 nan 0.000 0.508 51 c N 1.352 119.989 118.600 0.062 0.000 2.707 51 c HA 0.988 5.558 4.570 -0.000 0.000 0.313 51 c C 0.340 174.474 174.090 0.073 0.000 1.209 51 c CA -0.397 55.984 56.329 0.087 0.000 1.635 51 c CB 1.123 43.676 42.510 0.071 0.000 2.206 51 c HN 1.183 nan 8.230 nan 0.000 0.485 52 A N 1.181 124.071 122.820 0.116 0.000 2.413 52 A HA 0.932 5.252 4.320 -0.000 0.000 0.307 52 A C -0.595 177.080 177.584 0.151 0.000 1.087 52 A CA -0.310 51.751 52.037 0.040 0.000 0.750 52 A CB 1.764 20.702 19.000 -0.103 0.000 1.296 52 A HN 0.846 nan 8.150 nan 0.000 0.423 53 T N -0.234 114.347 114.554 0.046 0.000 2.900 53 T HA 0.337 4.687 4.350 -0.000 0.000 0.303 53 T C 0.741 175.526 174.700 0.142 0.000 1.142 53 T CA -0.116 62.113 62.100 0.215 0.000 1.007 53 T CB 1.010 69.967 68.868 0.149 0.000 1.156 53 T HN 0.804 nan 8.240 nan 0.000 0.490 54 N N 2.197 121.112 118.700 0.359 0.000 2.396 54 N HA -0.032 4.708 4.740 -0.000 0.000 0.180 54 N C -0.086 175.449 175.510 0.042 0.000 1.028 54 N CA 0.662 53.842 53.050 0.218 0.000 0.893 54 N CB 0.300 38.987 38.487 0.333 0.000 0.967 54 N HN 0.671 nan 8.380 nan 0.000 0.440 55 D N -0.075 120.341 120.400 0.027 0.000 2.318 55 D HA 0.155 4.795 4.640 -0.000 0.000 0.233 55 D C 0.844 177.144 176.300 0.000 0.000 1.348 55 D CA -0.332 53.656 54.000 -0.020 0.000 0.983 55 D CB 1.039 41.791 40.800 -0.079 0.000 1.416 55 D HN -0.103 nan 8.370 nan 0.000 0.558 56 L N 2.147 123.370 121.223 -0.001 0.000 2.043 56 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 56 L C 2.611 179.485 176.870 0.007 0.000 1.075 56 L CA 1.933 56.777 54.840 0.006 0.000 0.752 56 L CB -0.238 41.820 42.059 -0.003 0.000 0.891 56 L HN 0.444 nan 8.230 nan 0.000 0.432 57 A N 0.017 122.835 122.820 -0.003 0.000 1.845 57 A HA -0.266 4.054 4.320 -0.000 0.000 0.215 57 A C 2.409 179.996 177.584 0.006 0.000 1.195 57 A CA 1.945 53.980 52.037 -0.003 0.000 0.616 57 A CB -0.623 18.370 19.000 -0.010 0.000 0.832 57 A HN 0.354 nan 8.150 nan 0.000 0.443 58 R N -0.411 120.092 120.500 0.005 0.000 2.120 58 R HA -0.057 4.282 4.340 -0.000 0.000 0.234 58 R C 2.201 178.539 176.300 0.063 0.000 1.123 58 R CA 1.296 57.416 56.100 0.032 0.000 0.975 58 R CB -0.433 29.865 30.300 -0.004 0.000 0.866 58 R HN 0.440 nan 8.270 nan 0.000 0.446 59 A N -0.282 122.568 122.820 0.050 0.000 2.042 59 A HA -0.168 4.152 4.320 -0.000 0.000 0.222 59 A C 2.056 179.691 177.584 0.086 0.000 1.167 59 A CA 2.085 54.170 52.037 0.080 0.000 0.649 59 A CB -0.370 18.673 19.000 0.073 0.000 0.809 59 A HN 0.393 nan 8.150 nan 0.000 0.457 60 S N -1.555 114.176 115.700 0.052 0.000 2.517 60 S HA 0.123 4.593 4.470 -0.000 0.000 0.214 60 S C 0.891 175.495 174.600 0.007 0.000 0.991 60 S CA -0.144 58.075 58.200 0.032 0.000 0.906 60 S CB -0.032 63.175 63.200 0.011 0.000 0.789 60 S HN 0.612 nan 8.310 nan 0.000 0.513 61 K N 2.106 122.503 120.400 -0.005 0.000 2.295 61 K HA 0.109 4.429 4.320 -0.000 0.000 0.270 61 K C -0.598 175.876 176.600 -0.210 0.000 1.011 61 K CA 0.150 56.359 56.287 -0.131 0.000 0.953 61 K CB 0.464 32.870 32.500 -0.157 0.000 0.956 61 K HN 0.157 nan 8.250 nan 0.000 0.477 62 E N 2.311 122.296 120.200 -0.358 0.000 2.166 62 E HA 0.249 4.599 4.350 -0.000 0.000 0.275 62 E C -1.393 174.944 176.600 -0.438 0.000 0.941 62 E CA -0.608 55.666 56.400 -0.211 0.000 0.784 62 E CB 1.109 30.758 29.700 -0.084 0.000 1.115 62 E HN 0.365 nan 8.360 nan 0.000 0.399 63 Y N 0.599 121.051 120.300 0.253 0.000 2.576 63 Y HA 0.296 4.846 4.550 -0.000 0.000 0.346 63 Y C 0.046 176.176 175.900 0.383 0.000 1.018 63 Y CA -1.174 57.090 58.100 0.273 0.000 1.050 63 Y CB 1.048 39.630 38.460 0.203 0.000 1.280 63 Y HN 0.341 nan 8.280 nan 0.000 0.474 64 L N 4.273 125.782 121.223 0.477 0.000 2.706 64 L HA -0.105 4.235 4.340 -0.000 0.000 0.282 64 L C -1.507 175.714 176.870 0.584 0.000 1.219 64 L CA -0.606 54.480 54.840 0.410 0.000 0.935 64 L CB 0.287 42.530 42.059 0.307 0.000 1.204 64 L HN 0.536 nan 8.230 nan 0.000 0.491 65 P HA -0.172 nan 4.420 nan 0.000 0.218 65 P C 0.940 178.373 177.300 0.222 0.000 1.149 65 P CA 1.297 64.489 63.100 0.153 0.000 0.817 65 P CB 0.136 31.983 31.700 0.246 0.000 0.785 66 A N -0.652 122.370 122.820 0.337 0.000 5.481 66 A HA -0.345 3.975 4.320 -0.000 0.000 0.318 66 A C 2.005 179.805 177.584 0.361 0.000 1.837 66 A CA 2.309 54.554 52.037 0.347 0.000 0.717 66 A CB -2.282 16.921 19.000 0.338 0.000 1.349 66 A HN 0.194 nan 8.150 nan 0.000 0.388 67 S N 0.275 116.148 115.700 0.289 0.000 2.507 67 S HA -0.013 4.457 4.470 -0.000 0.000 0.235 67 S C 1.862 176.492 174.600 0.051 0.000 0.988 67 S CA 1.918 60.227 58.200 0.183 0.000 0.944 67 S CB -0.736 62.587 63.200 0.204 0.000 0.762 67 S HN 1.517 nan 8.310 nan 0.000 0.526 68 T N -0.659 113.926 114.554 0.052 0.000 2.929 68 T HA -0.055 4.294 4.350 -0.000 0.000 0.271 68 T C 1.351 175.996 174.700 -0.091 0.000 1.085 68 T CA 0.576 62.644 62.100 -0.054 0.000 1.125 68 T CB -0.623 68.104 68.868 -0.235 0.000 0.874 68 T HN 0.384 nan 8.240 nan 0.000 0.494 69 F N 2.012 121.816 119.950 -0.243 0.000 2.604 69 F HA 0.051 4.578 4.527 -0.000 0.000 0.298 69 F C 2.364 177.783 175.800 -0.634 0.000 1.131 69 F CA -0.063 57.673 58.000 -0.440 0.000 1.457 69 F CB -0.570 38.102 39.000 -0.548 0.000 1.095 69 F HN 0.502 nan 8.300 nan 0.000 0.574 70 C N -0.575 118.335 119.300 -0.649 0.000 2.422 70 C HA -0.084 4.376 4.460 -0.000 0.000 0.286 70 C C 2.483 177.069 174.990 -0.673 0.000 1.412 70 C CA 0.341 58.753 59.018 -1.010 0.000 1.786 70 C CB -1.898 25.075 27.740 -1.279 0.000 1.835 70 C HN 0.542 nan 8.230 nan 0.000 0.533 71 I N 2.239 122.542 120.570 -0.446 0.000 2.162 71 I HA -0.033 4.137 4.170 -0.000 0.000 0.238 71 I C 0.075 176.038 176.117 -0.257 0.000 1.076 71 I CA 1.464 62.638 61.300 -0.211 0.000 1.353 71 I CB -1.489 36.531 38.000 0.034 0.000 1.063 71 I HN 0.189 nan 8.210 nan 0.000 0.408 72 P HA -0.142 nan 4.420 nan 0.000 0.219 72 P C 1.098 178.099 177.300 -0.499 0.000 1.150 72 P CA 1.643 64.511 63.100 -0.387 0.000 0.814 72 P CB -0.349 30.902 31.700 -0.749 0.000 0.787 73 N N -0.196 117.942 118.700 -0.937 0.000 2.104 73 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 73 N C 1.734 177.089 175.510 -0.258 0.000 1.024 73 N CA 1.128 53.775 53.050 -0.671 0.000 0.853 73 N CB -0.213 37.773 38.487 -0.834 0.000 1.008 73 N HN 0.010 nan 8.380 nan 0.000 0.424 74 A N 0.471 123.174 122.820 -0.194 0.000 1.968 74 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 74 A C 2.008 179.570 177.584 -0.035 0.000 1.169 74 A CA 0.672 52.708 52.037 -0.002 0.000 0.638 74 A CB -0.313 18.727 19.000 0.066 0.000 0.812 74 A HN 0.270 nan 8.150 nan 0.000 0.446 75 I N -0.387 120.140 120.570 -0.072 0.000 2.233 75 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 75 I C 2.159 178.229 176.117 -0.078 0.000 1.093 75 I CA 1.116 62.393 61.300 -0.039 0.000 1.380 75 I CB -0.263 37.721 38.000 -0.026 0.000 1.067 75 I HN 0.249 nan 8.210 nan 0.000 0.413 76 I N 0.738 121.223 120.570 -0.141 0.000 2.286 76 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 76 I C 2.625 178.585 176.117 -0.263 0.000 1.115 76 I CA 1.559 62.626 61.300 -0.389 0.000 1.392 76 I CB -0.855 36.904 38.000 -0.402 0.000 1.065 76 I HN 0.269 nan 8.210 nan 0.000 0.418 77 G N 0.963 109.690 108.800 -0.123 0.000 2.421 77 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 77 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 77 G C 1.710 176.595 174.900 -0.026 0.000 1.171 77 G CA 0.497 45.573 45.100 -0.041 0.000 0.775 77 G HN 0.248 nan 8.290 nan 0.000 0.543 78 L N -0.040 121.170 121.223 -0.022 0.000 2.017 78 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 78 L C 2.823 179.677 176.870 -0.026 0.000 1.073 78 L CA 1.635 56.469 54.840 -0.010 0.000 0.745 78 L CB -0.262 41.794 42.059 -0.005 0.000 0.894 78 L HN 0.256 nan 8.230 nan 0.000 0.432 79 E N -0.197 119.961 120.200 -0.069 0.000 2.106 79 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 79 E C 1.978 178.568 176.600 -0.017 0.000 0.984 79 E CA 1.641 58.013 56.400 -0.047 0.000 0.806 79 E CB -0.028 29.622 29.700 -0.083 0.000 0.750 79 E HN 0.493 nan 8.360 nan 0.000 0.458 80 T N -3.466 111.049 114.554 -0.065 0.000 3.118 80 T HA 0.173 4.523 4.350 -0.000 0.000 0.260 80 T C 1.595 176.306 174.700 0.019 0.000 1.139 80 T CA 0.584 62.689 62.100 0.008 0.000 1.085 80 T CB -0.069 68.797 68.868 -0.003 0.000 0.934 80 T HN 0.323 nan 8.240 nan 0.000 0.518 81 G N 0.425 109.229 108.800 0.008 0.000 2.162 81 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 81 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 81 G C 0.905 175.817 174.900 0.020 0.000 0.976 81 G CA 0.265 45.374 45.100 0.015 0.000 0.655 81 G HN 0.513 nan 8.290 nan 0.000 0.533 82 V N 0.431 120.359 119.914 0.024 0.000 2.332 82 V HA 0.001 4.121 4.120 -0.000 0.000 0.248 82 V C 1.804 177.934 176.094 0.060 0.000 1.055 82 V CA 1.988 64.313 62.300 0.042 0.000 1.038 82 V CB -0.210 31.641 31.823 0.046 0.000 0.651 82 V HN 0.527 nan 8.190 nan 0.000 0.450 83 I N 0.497 121.106 120.570 0.065 0.000 2.342 83 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 83 I C 1.309 177.433 176.117 0.013 0.000 1.010 83 I CA 0.091 61.435 61.300 0.075 0.000 1.308 83 I CB 1.264 39.346 38.000 0.137 0.000 1.400 83 I HN 0.072 nan 8.210 nan 0.000 0.488 84 K N 5.460 125.842 120.400 -0.030 0.000 2.007 84 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 84 K C 0.275 176.862 176.600 -0.022 0.000 1.047 84 K CA 1.504 57.775 56.287 -0.027 0.000 0.937 84 K CB 0.241 32.716 32.500 -0.043 0.000 0.718 84 K HN 0.897 nan 8.250 nan 0.000 0.438 85 N N -1.904 116.772 118.700 -0.040 0.000 3.387 85 N HA -0.109 4.630 4.740 -0.000 0.000 0.294 85 N C -0.005 175.455 175.510 -0.084 0.000 1.519 85 N CA -0.340 52.682 53.050 -0.047 0.000 0.875 85 N CB 0.313 38.783 38.487 -0.028 0.000 1.657 85 N HN -0.015 nan 8.380 nan 0.000 0.527 86 E N -0.026 120.077 120.200 -0.161 0.000 2.204 86 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 86 E C 0.090 176.557 176.600 -0.221 0.000 0.989 86 E CA 1.578 57.859 56.400 -0.199 0.000 0.824 86 E CB -0.639 28.908 29.700 -0.255 0.000 0.756 86 E HN 0.786 nan 8.360 nan 0.000 0.477 87 H N 0.504 119.556 119.070 -0.030 0.000 2.543 87 H HA 0.136 4.692 4.556 -0.000 0.000 0.269 87 H C 0.613 175.881 175.328 -0.100 0.000 1.005 87 H CA -0.011 56.009 56.048 -0.046 0.000 1.146 87 H CB 0.076 29.818 29.762 -0.034 0.000 1.353 87 H HN 0.215 nan 8.280 nan 0.000 0.595 88 Q N 1.551 121.297 119.800 -0.091 0.000 2.337 88 Q HA 0.167 4.507 4.340 -0.000 0.000 0.270 88 Q C -0.841 174.926 176.000 -0.388 0.000 1.002 88 Q CA -0.283 55.359 55.803 -0.268 0.000 0.888 88 Q CB 0.748 29.233 28.738 -0.422 0.000 1.222 88 Q HN 0.107 nan 8.270 nan 0.000 0.400 89 V N 5.614 125.319 119.914 -0.348 0.000 2.398 89 V HA 0.292 4.412 4.120 -0.000 0.000 0.286 89 V C -0.772 175.109 176.094 -0.354 0.000 1.026 89 V CA -0.496 61.654 62.300 -0.251 0.000 0.868 89 V CB 0.808 32.584 31.823 -0.079 0.000 0.982 89 V HN 0.653 nan 8.190 nan 0.000 0.443 90 F N 4.657 124.604 119.950 -0.004 0.000 2.368 90 F HA 0.406 4.933 4.527 -0.000 0.000 0.362 90 F C 0.918 176.741 175.800 0.039 0.000 1.137 90 F CA -0.651 57.342 58.000 -0.012 0.000 1.161 90 F CB 0.571 39.528 39.000 -0.071 0.000 1.265 90 F HN 0.251 nan 8.300 nan 0.000 0.530 91 K N 2.574 123.076 120.400 0.170 0.000 2.322 91 K HA -0.017 4.303 4.320 -0.000 0.000 0.283 91 K C -0.451 176.295 176.600 0.244 0.000 1.042 91 K CA -0.427 55.959 56.287 0.165 0.000 0.958 91 K CB 0.889 33.443 32.500 0.090 0.000 0.984 91 K HN 0.619 nan 8.250 nan 0.000 0.473 92 W N 4.433 125.772 121.300 0.065 0.000 2.266 92 W HA 0.004 4.663 4.660 -0.000 0.000 0.317 92 W C 0.563 177.112 176.519 0.050 0.000 1.310 92 W CA -0.523 56.859 57.345 0.062 0.000 1.207 92 W CB 0.342 29.845 29.460 0.071 0.000 1.199 92 W HN 0.704 nan 8.180 nan 0.000 0.544 93 D N 2.308 122.506 120.400 -0.337 0.000 2.144 93 D HA 0.047 4.687 4.640 -0.000 0.000 0.200 93 D C 1.734 177.561 176.300 -0.787 0.000 0.978 93 D CA 1.781 55.530 54.000 -0.419 0.000 0.833 93 D CB -0.352 40.299 40.800 -0.248 0.000 0.961 93 D HN 0.648 nan 8.370 nan 0.000 0.470 94 G N -0.618 107.113 108.800 -1.781 0.000 2.336 94 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.194 94 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.194 94 G C -0.126 174.124 174.900 -1.083 0.000 0.999 94 G CA -0.220 43.687 45.100 -1.987 0.000 0.669 94 G HN 0.382 nan 8.290 nan 0.000 0.482 95 K N 2.027 122.103 120.400 -0.541 0.000 2.379 95 K HA 0.440 4.760 4.320 -0.000 0.000 0.284 95 K C -2.505 174.257 176.600 0.270 0.000 1.044 95 K CA -1.454 54.791 56.287 -0.070 0.000 0.974 95 K CB 0.758 33.236 32.500 -0.037 0.000 0.962 95 K HN 0.082 nan 8.250 nan 0.000 0.474 96 P HA 0.006 nan 4.420 nan 0.000 0.264 96 P C -0.527 176.961 177.300 0.314 0.000 1.183 96 P CA 0.230 63.549 63.100 0.365 0.000 0.763 96 P CB 0.605 32.428 31.700 0.204 0.000 0.807 97 R N 1.683 122.366 120.500 0.305 0.000 2.893 97 R HA 0.643 4.983 4.340 -0.000 0.000 0.245 97 R C 1.339 177.732 176.300 0.155 0.000 1.192 97 R CA -0.716 55.553 56.100 0.282 0.000 1.077 97 R CB 0.634 31.166 30.300 0.386 0.000 1.253 97 R HN 0.366 nan 8.270 nan 0.000 0.505 98 A N 0.680 123.612 122.820 0.188 0.000 2.168 98 A HA 0.104 4.424 4.320 -0.000 0.000 0.215 98 A C 0.367 177.774 177.584 -0.295 0.000 1.152 98 A CA 1.141 53.175 52.037 -0.004 0.000 0.716 98 A CB -0.080 18.978 19.000 0.095 0.000 0.794 98 A HN 0.443 nan 8.150 nan 0.000 0.465 99 M N -2.003 117.284 119.600 -0.521 0.000 2.433 99 M HA 0.249 4.729 4.480 -0.000 0.000 0.290 99 M C 0.457 176.466 176.300 -0.485 0.000 1.173 99 M CA -0.504 54.376 55.300 -0.701 0.000 0.905 99 M CB 2.226 34.018 32.600 -1.346 0.000 1.692 99 M HN 0.080 nan 8.290 nan 0.000 0.462 100 K N 1.240 121.444 120.400 -0.326 0.000 2.103 100 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 100 K C 1.116 177.580 176.600 -0.226 0.000 1.048 100 K CA 2.067 58.218 56.287 -0.226 0.000 0.930 100 K CB 0.283 32.689 32.500 -0.156 0.000 0.716 100 K HN 0.671 nan 8.250 nan 0.000 0.444 101 Q N -1.133 118.522 119.800 -0.243 0.000 2.488 101 Q HA -0.107 4.233 4.340 -0.000 0.000 0.211 101 Q C 0.894 176.941 176.000 0.079 0.000 0.967 101 Q CA 0.774 56.520 55.803 -0.096 0.000 0.926 101 Q CB -0.070 28.636 28.738 -0.054 0.000 0.992 101 Q HN 0.370 nan 8.270 nan 0.000 0.506 102 W N 1.191 122.384 121.300 -0.178 0.000 3.197 102 W HA 0.190 4.850 4.660 -0.000 0.000 0.274 102 W C -0.105 176.119 176.519 -0.492 0.000 1.297 102 W CA -0.400 56.815 57.345 -0.217 0.000 1.662 102 W CB 0.073 29.458 29.460 -0.126 0.000 1.106 102 W HN 0.178 nan 8.180 nan 0.000 0.663 103 E N 1.797 121.687 120.200 -0.517 0.000 2.201 103 E HA 0.267 4.617 4.350 -0.000 0.000 0.272 103 E C 0.191 176.129 176.600 -1.103 0.000 1.228 103 E CA -0.088 55.400 56.400 -1.521 0.000 1.305 103 E CB -0.132 28.756 29.700 -1.355 0.000 1.381 103 E HN 0.151 nan 8.360 nan 0.000 0.475 104 R N -0.484 119.677 120.500 -0.565 0.000 2.753 104 R HA 0.275 4.615 4.340 -0.000 0.000 0.272 104 R C -1.518 174.837 176.300 0.092 0.000 1.034 104 R CA -1.043 55.008 56.100 -0.082 0.000 0.869 104 R CB 0.547 30.810 30.300 -0.061 0.000 1.264 104 R HN -0.162 nan 8.270 nan 0.000 0.481 105 D N 1.048 121.545 120.400 0.162 0.000 2.400 105 D HA 0.372 5.012 4.640 -0.000 0.000 0.238 105 D C -0.332 176.045 176.300 0.128 0.000 1.157 105 D CA 0.369 54.469 54.000 0.166 0.000 0.889 105 D CB 0.684 41.565 40.800 0.136 0.000 1.199 105 D HN 0.360 nan 8.370 nan 0.000 0.436 106 L N 0.655 121.974 121.223 0.160 0.000 2.482 106 L HA 0.301 4.641 4.340 -0.000 0.000 0.263 106 L C 0.488 177.500 176.870 0.237 0.000 0.957 106 L CA -0.884 54.055 54.840 0.165 0.000 0.836 106 L CB 2.222 44.357 42.059 0.125 0.000 1.324 106 L HN 0.390 nan 8.230 nan 0.000 0.406 107 T N -1.399 113.262 114.554 0.177 0.000 2.788 107 T HA 0.222 4.572 4.350 -0.000 0.000 0.280 107 T C 0.957 175.829 174.700 0.287 0.000 0.984 107 T CA -0.611 61.593 62.100 0.172 0.000 0.972 107 T CB 1.099 70.031 68.868 0.107 0.000 1.039 107 T HN 0.448 nan 8.240 nan 0.000 0.530 108 L N 0.574 121.972 121.223 0.292 0.000 1.990 108 L HA -0.035 4.305 4.340 -0.000 0.000 0.213 108 L C 2.877 179.861 176.870 0.190 0.000 1.072 108 L CA 1.978 57.012 54.840 0.324 0.000 0.755 108 L CB -1.152 41.050 42.059 0.238 0.000 0.889 108 L HN 0.877 nan 8.230 nan 0.000 0.432 109 R N -0.785 119.799 120.500 0.139 0.000 2.091 109 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 109 R C 2.173 178.544 176.300 0.117 0.000 1.136 109 R CA 1.576 57.743 56.100 0.113 0.000 0.959 109 R CB -0.853 29.495 30.300 0.081 0.000 0.856 109 R HN 0.578 nan 8.270 nan 0.000 0.437 110 G N -0.219 108.651 108.800 0.116 0.000 2.440 110 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 110 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 110 G C 1.488 176.448 174.900 0.100 0.000 1.154 110 G CA 0.820 45.983 45.100 0.106 0.000 0.767 110 G HN 0.502 nan 8.290 nan 0.000 0.552 111 A N 0.570 123.434 122.820 0.074 0.000 1.897 111 A HA 0.139 4.459 4.320 -0.000 0.000 0.215 111 A C 2.399 180.106 177.584 0.206 0.000 1.181 111 A CA 1.091 53.120 52.037 -0.014 0.000 0.620 111 A CB -0.289 18.480 19.000 -0.384 0.000 0.821 111 A HN 0.369 nan 8.150 nan 0.000 0.443 112 I N -0.423 120.304 120.570 0.262 0.000 2.179 112 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 112 I C 2.632 178.847 176.117 0.164 0.000 1.088 112 I CA 1.212 62.652 61.300 0.233 0.000 1.357 112 I CB -0.374 37.727 38.000 0.168 0.000 1.051 112 I HN 0.334 nan 8.210 nan 0.000 0.409 113 Q N 0.234 120.122 119.800 0.145 0.000 2.170 113 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 113 Q C 2.001 178.096 176.000 0.158 0.000 0.976 113 Q CA 1.695 57.578 55.803 0.133 0.000 0.858 113 Q CB -0.296 28.506 28.738 0.107 0.000 0.907 113 Q HN 0.617 nan 8.270 nan 0.000 0.433 114 V N -3.847 116.182 119.914 0.191 0.000 3.376 114 V HA 0.293 4.413 4.120 -0.000 0.000 0.313 114 V C 0.317 176.641 176.094 0.383 0.000 1.393 114 V CA -0.185 62.278 62.300 0.272 0.000 1.125 114 V CB 0.238 32.248 31.823 0.312 0.000 1.037 114 V HN 0.089 nan 8.190 nan 0.000 0.440 115 S N 1.498 117.359 115.700 0.269 0.000 3.436 115 S HA -0.186 4.284 4.470 -0.000 0.000 0.393 115 S C 0.777 175.432 174.600 0.092 0.000 0.914 115 S CA 0.596 58.942 58.200 0.244 0.000 1.317 115 S CB -1.291 62.083 63.200 0.290 0.000 0.920 115 S HN 1.782 nan 8.310 nan 0.000 0.564 116 A N 2.350 125.064 122.820 -0.177 0.000 3.063 116 A HA 0.487 4.807 4.320 -0.000 0.000 0.263 116 A C 1.516 178.626 177.584 -0.790 0.000 1.736 116 A CA 0.004 51.433 52.037 -1.012 0.000 1.408 116 A CB -0.313 18.282 19.000 -0.675 0.000 1.108 116 A HN 0.692 nan 8.150 nan 0.000 0.621 117 V N 2.228 121.665 119.914 -0.796 0.000 2.251 117 V HA -0.319 3.801 4.120 -0.000 0.000 0.259 117 V C -0.048 175.932 176.094 -0.189 0.000 1.078 117 V CA 3.021 65.153 62.300 -0.280 0.000 1.072 117 V CB -1.482 30.236 31.823 -0.174 0.000 0.681 117 V HN 0.612 nan 8.190 nan 0.000 0.454 118 P HA -0.078 nan 4.420 nan 0.000 0.219 118 P C 1.801 179.006 177.300 -0.158 0.000 1.146 118 P CA 1.062 64.087 63.100 -0.126 0.000 0.808 118 P CB -0.081 31.589 31.700 -0.051 0.000 0.779 119 V N -1.368 118.338 119.914 -0.347 0.000 2.295 119 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 119 V C 1.997 177.744 176.094 -0.579 0.000 1.049 119 V CA 1.826 63.791 62.300 -0.559 0.000 1.024 119 V CB -1.261 30.008 31.823 -0.924 0.000 0.648 119 V HN 0.004 nan 8.190 nan 0.000 0.447 120 F N -0.193 119.645 119.950 -0.186 0.000 2.456 120 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 120 F C 2.469 178.335 175.800 0.111 0.000 1.104 120 F CA 0.783 58.726 58.000 -0.094 0.000 1.435 120 F CB -0.487 38.448 39.000 -0.108 0.000 1.078 120 F HN 0.145 nan 8.300 nan 0.000 0.546 121 Q N -0.209 119.776 119.800 0.309 0.000 2.079 121 Q HA -0.245 4.095 4.340 -0.000 0.000 0.200 121 Q C 2.182 178.296 176.000 0.190 0.000 0.974 121 Q CA 1.467 57.459 55.803 0.315 0.000 0.840 121 Q CB -0.260 28.566 28.738 0.146 0.000 0.898 121 Q HN 0.265 nan 8.270 nan 0.000 0.430 122 Q N 1.102 120.950 119.800 0.081 0.000 2.084 122 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 122 Q C 1.744 177.785 176.000 0.067 0.000 0.978 122 Q CA 1.472 57.309 55.803 0.058 0.000 0.844 122 Q CB -0.253 28.495 28.738 0.017 0.000 0.898 122 Q HN 0.403 nan 8.270 nan 0.000 0.426 123 I N 0.190 120.779 120.570 0.030 0.000 2.163 123 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 123 I C 2.220 178.398 176.117 0.103 0.000 1.085 123 I CA 1.150 62.479 61.300 0.047 0.000 1.347 123 I CB -0.554 37.442 38.000 -0.006 0.000 1.044 123 I HN 0.280 nan 8.210 nan 0.000 0.408 124 A N 0.740 123.662 122.820 0.170 0.000 1.883 124 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 124 A C 2.402 180.115 177.584 0.216 0.000 1.186 124 A CA 1.646 53.829 52.037 0.244 0.000 0.624 124 A CB -0.638 18.630 19.000 0.447 0.000 0.822 124 A HN 0.315 nan 8.150 nan 0.000 0.444 125 R N -0.417 120.197 120.500 0.189 0.000 2.105 125 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 125 R C 1.952 178.318 176.300 0.110 0.000 1.135 125 R CA 1.655 57.841 56.100 0.144 0.000 0.967 125 R CB -0.269 30.099 30.300 0.114 0.000 0.861 125 R HN 0.694 nan 8.270 nan 0.000 0.442 126 E N -0.184 120.075 120.200 0.098 0.000 2.299 126 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 126 E C 1.900 178.545 176.600 0.075 0.000 0.998 126 E CA 0.477 56.923 56.400 0.077 0.000 0.851 126 E CB 0.283 30.024 29.700 0.068 0.000 0.795 126 E HN 0.089 nan 8.360 nan 0.000 0.492 127 V N 0.588 120.554 119.914 0.087 0.000 2.323 127 V HA -0.039 4.081 4.120 -0.000 0.000 0.244 127 V C 1.116 177.264 176.094 0.091 0.000 1.041 127 V CA 1.345 63.693 62.300 0.081 0.000 1.025 127 V CB -0.687 31.184 31.823 0.080 0.000 0.656 127 V HN 0.496 nan 8.190 nan 0.000 0.451 128 G N -0.371 108.493 108.800 0.107 0.000 2.758 128 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.686 128 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.686 128 G C 0.320 175.269 174.900 0.081 0.000 1.389 128 G CA 0.258 45.413 45.100 0.092 0.000 0.845 128 G HN 0.366 nan 8.290 nan 0.000 0.572 129 E N -0.700 119.532 120.200 0.054 0.000 2.031 129 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 129 E C 2.671 179.267 176.600 -0.007 0.000 0.994 129 E CA 2.123 58.529 56.400 0.010 0.000 0.800 129 E CB -0.140 29.559 29.700 -0.003 0.000 0.752 129 E HN 0.536 nan 8.360 nan 0.000 0.447 130 V N 1.088 121.005 119.914 0.004 0.000 2.255 130 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 130 V C 2.517 178.611 176.094 -0.001 0.000 1.051 130 V CA 2.300 64.595 62.300 -0.008 0.000 1.018 130 V CB -0.560 31.261 31.823 -0.003 0.000 0.641 130 V HN 0.283 nan 8.190 nan 0.000 0.445 131 R N -1.033 119.492 120.500 0.041 0.000 2.081 131 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 131 R C 2.263 178.658 176.300 0.158 0.000 1.131 131 R CA 1.817 57.978 56.100 0.103 0.000 0.960 131 R CB -0.432 29.965 30.300 0.161 0.000 0.856 131 R HN 0.402 nan 8.270 nan 0.000 0.436 132 M N 1.033 120.696 119.600 0.104 0.000 2.086 132 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 132 M C 2.197 178.505 176.300 0.013 0.000 1.067 132 M CA 1.782 57.136 55.300 0.090 0.000 1.116 132 M CB -0.277 32.372 32.600 0.082 0.000 1.348 132 M HN -0.074 nan 8.290 nan 0.000 0.407 133 Q N 0.361 120.133 119.800 -0.046 0.000 2.045 133 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 133 Q C 2.090 178.039 176.000 -0.084 0.000 0.991 133 Q CA 2.608 58.364 55.803 -0.079 0.000 0.851 133 Q CB -0.433 28.256 28.738 -0.082 0.000 0.911 133 Q HN 0.611 nan 8.270 nan 0.000 0.418 134 K N -1.359 118.979 120.400 -0.104 0.000 2.044 134 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 134 K C 1.784 178.200 176.600 -0.307 0.000 1.049 134 K CA 1.786 57.947 56.287 -0.209 0.000 0.927 134 K CB -0.278 32.052 32.500 -0.284 0.000 0.713 134 K HN 0.329 nan 8.250 nan 0.000 0.443 135 Y N 0.458 120.586 120.300 -0.285 0.000 2.420 135 Y HA 0.018 4.568 4.550 -0.000 0.000 0.292 135 Y C 1.836 177.299 175.900 -0.729 0.000 1.119 135 Y CA 0.641 58.381 58.100 -0.601 0.000 1.229 135 Y CB 0.195 38.271 38.460 -0.641 0.000 1.026 135 Y HN -0.000 nan 8.280 nan 0.000 0.554 136 L N -0.143 120.963 121.223 -0.194 0.000 2.217 136 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 136 L C 2.367 179.255 176.870 0.031 0.000 1.107 136 L CA 1.289 56.113 54.840 -0.028 0.000 0.783 136 L CB -0.374 41.737 42.059 0.086 0.000 0.919 136 L HN 0.157 nan 8.230 nan 0.000 0.442 137 K N 0.976 121.348 120.400 -0.047 0.000 2.025 137 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 137 K C 2.111 178.715 176.600 0.007 0.000 1.049 137 K CA 1.209 57.486 56.287 -0.017 0.000 0.933 137 K CB 0.121 32.587 32.500 -0.058 0.000 0.714 137 K HN 0.124 nan 8.250 nan 0.000 0.438 138 K N -0.323 120.032 120.400 -0.074 0.000 2.103 138 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 138 K C 1.674 178.444 176.600 0.283 0.000 1.048 138 K CA 1.274 57.575 56.287 0.024 0.000 0.930 138 K CB -0.106 32.351 32.500 -0.071 0.000 0.716 138 K HN 0.144 nan 8.250 nan 0.000 0.444 139 F N 0.998 121.051 119.950 0.171 0.000 2.797 139 F HA 0.124 4.651 4.527 -0.000 0.000 0.302 139 F C 0.693 176.645 175.800 0.253 0.000 1.130 139 F CA -0.404 57.760 58.000 0.274 0.000 1.387 139 F CB -0.633 38.608 39.000 0.401 0.000 1.107 139 F HN -0.202 nan 8.300 nan 0.000 0.577 140 S N -0.028 115.866 115.700 0.322 0.000 3.559 140 S HA -0.303 4.167 4.470 -0.000 0.000 0.369 140 S C -0.113 174.615 174.600 0.213 0.000 0.987 140 S CA 0.128 58.451 58.200 0.205 0.000 1.187 140 S CB -2.425 60.862 63.200 0.145 0.000 0.914 140 S HN 0.473 nan 8.310 nan 0.000 0.480 141 Y N 2.312 122.686 120.300 0.123 0.000 2.600 141 Y HA 0.440 4.990 4.550 -0.000 0.000 0.351 141 Y C 1.173 177.096 175.900 0.039 0.000 1.042 141 Y CA 1.094 59.217 58.100 0.038 0.000 1.333 141 Y CB -0.246 38.232 38.460 0.030 0.000 1.172 141 Y HN 0.675 nan 8.280 nan 0.000 0.517 142 G N 4.787 113.453 108.800 -0.224 0.000 2.578 142 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.275 142 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.275 142 G C 0.685 175.588 174.900 0.004 0.000 1.271 142 G CA 0.366 45.388 45.100 -0.131 0.000 0.941 142 G HN 0.950 nan 8.290 nan 0.000 0.564 143 N N 0.838 119.556 118.700 0.030 0.000 2.609 143 N HA -0.030 4.710 4.740 -0.000 0.000 0.190 143 N C 1.211 176.753 175.510 0.054 0.000 1.157 143 N CA 1.546 54.618 53.050 0.037 0.000 0.918 143 N CB -0.265 38.240 38.487 0.031 0.000 0.978 143 N HN 1.045 nan 8.380 nan 0.000 0.448 144 Q N -1.280 118.578 119.800 0.098 0.000 2.461 144 Q HA -0.272 4.068 4.340 -0.000 0.000 0.264 144 Q C -0.964 175.049 176.000 0.022 0.000 1.085 144 Q CA 0.838 56.693 55.803 0.086 0.000 1.006 144 Q CB -2.475 26.296 28.738 0.055 0.000 1.437 144 Q HN 0.739 nan 8.270 nan 0.000 0.514 145 N N 0.858 119.579 118.700 0.035 0.000 2.527 145 N HA 0.365 5.105 4.740 -0.000 0.000 0.236 145 N C 0.797 176.272 175.510 -0.057 0.000 0.999 145 N CA -0.223 52.822 53.050 -0.009 0.000 0.935 145 N CB 0.486 38.986 38.487 0.021 0.000 1.132 145 N HN 0.370 nan 8.380 nan 0.000 0.511 146 I N 1.001 121.433 120.570 -0.230 0.000 3.861 146 I HA 0.215 4.385 4.170 -0.000 0.000 0.329 146 I C 0.518 176.469 176.117 -0.278 0.000 1.321 146 I CA -0.594 60.349 61.300 -0.596 0.000 1.126 146 I CB -0.212 37.114 38.000 -1.123 0.000 1.018 146 I HN 0.251 nan 8.210 nan 0.000 0.407 147 S N 1.051 116.697 115.700 -0.090 0.000 2.573 147 S HA 0.482 4.952 4.470 -0.000 0.000 0.277 147 S C 1.118 175.752 174.600 0.057 0.000 1.346 147 S CA 0.419 58.610 58.200 -0.016 0.000 1.034 147 S CB 1.056 64.251 63.200 -0.008 0.000 0.879 147 S HN 0.974 nan 8.310 nan 0.000 0.528 148 G N 0.239 109.070 108.800 0.051 0.000 2.175 148 G HA2 0.400 4.360 3.960 -0.000 0.000 0.182 148 G HA3 0.400 4.360 3.960 -0.000 0.000 0.182 148 G C 0.834 175.771 174.900 0.062 0.000 1.003 148 G CA -0.001 45.133 45.100 0.055 0.000 0.666 148 G HN 2.549 nan 8.290 nan 0.000 0.506 149 G N -1.187 107.664 108.800 0.085 0.000 3.355 149 G HA2 0.195 4.155 3.960 -0.000 0.000 0.686 149 G HA3 0.195 4.155 3.960 -0.000 0.000 0.686 149 G C 0.474 175.506 174.900 0.220 0.000 1.097 149 G CA -0.025 45.133 45.100 0.097 0.000 0.881 149 G HN 1.426 nan 8.290 nan 0.000 0.550 150 I N 0.938 121.645 120.570 0.229 0.000 2.657 150 I HA -0.031 4.139 4.170 -0.000 0.000 0.261 150 I C 1.885 178.307 176.117 0.509 0.000 1.212 150 I CA 2.258 63.796 61.300 0.396 0.000 1.453 150 I CB 0.083 38.232 38.000 0.248 0.000 1.092 150 I HN 0.633 nan 8.210 nan 0.000 0.452 151 D N -0.559 119.976 120.400 0.224 0.000 2.462 151 D HA 0.026 4.666 4.640 -0.000 0.000 0.221 151 D C 0.911 176.941 176.300 -0.450 0.000 1.173 151 D CA 0.043 54.080 54.000 0.062 0.000 0.831 151 D CB -0.280 40.572 40.800 0.087 0.000 1.001 151 D HN 0.569 nan 8.370 nan 0.000 0.499 152 K N -0.329 119.755 120.400 -0.525 0.000 2.618 152 K HA 0.097 4.417 4.320 -0.000 0.000 0.205 152 K C 0.830 177.016 176.600 -0.690 0.000 1.445 152 K CA -0.380 55.420 56.287 -0.812 0.000 1.034 152 K CB -1.004 31.258 32.500 -0.398 0.000 1.209 152 K HN 0.049 nan 8.250 nan 0.000 0.627 153 F N 1.162 120.920 119.950 -0.320 0.000 2.333 153 F HA 0.029 4.556 4.527 -0.000 0.000 0.300 153 F C 1.591 177.321 175.800 -0.115 0.000 1.083 153 F CA 0.342 58.262 58.000 -0.133 0.000 1.395 153 F CB -0.696 38.295 39.000 -0.014 0.000 1.056 153 F HN 0.226 nan 8.300 nan 0.000 0.529 154 W N 0.130 120.918 121.300 -0.854 0.000 3.197 154 W HA 0.414 5.074 4.660 -0.000 0.000 0.274 154 W C 0.742 177.101 176.519 -0.266 0.000 1.297 154 W CA -0.042 56.923 57.345 -0.633 0.000 1.662 154 W CB -0.639 28.121 29.460 -1.167 0.000 1.106 154 W HN 0.028 nan 8.180 nan 0.000 0.663 155 L N 0.903 121.748 121.223 -0.631 0.000 2.467 155 L HA 0.244 4.584 4.340 -0.000 0.000 0.213 155 L C 1.992 178.732 176.870 -0.217 0.000 1.053 155 L CA 1.125 55.718 54.840 -0.412 0.000 0.847 155 L CB -0.071 41.617 42.059 -0.618 0.000 1.075 155 L HN 0.157 nan 8.230 nan 0.000 0.479 156 E N -0.571 119.497 120.200 -0.221 0.000 2.753 156 E HA 0.229 4.579 4.350 -0.000 0.000 0.218 156 E C 0.682 177.247 176.600 -0.059 0.000 0.956 156 E CA 0.011 56.343 56.400 -0.112 0.000 1.244 156 E CB 0.308 29.935 29.700 -0.122 0.000 1.114 156 E HN 0.113 nan 8.360 nan 0.000 0.530 157 G N 0.709 109.483 108.800 -0.044 0.000 2.695 157 G HA2 0.131 4.091 3.960 -0.000 0.000 0.213 157 G HA3 0.131 4.091 3.960 -0.000 0.000 0.213 157 G C 0.493 175.433 174.900 0.067 0.000 1.406 157 G CA -0.205 44.915 45.100 0.032 0.000 1.049 157 G HN -0.005 nan 8.290 nan 0.000 0.573 158 Q N -1.041 118.816 119.800 0.095 0.000 2.356 158 Q HA 0.194 4.534 4.340 -0.000 0.000 0.205 158 Q C 0.608 176.671 176.000 0.105 0.000 0.901 158 Q CA -0.460 55.390 55.803 0.079 0.000 0.938 158 Q CB 0.007 28.777 28.738 0.052 0.000 1.081 158 Q HN 0.277 nan 8.270 nan 0.000 0.517 159 L N 2.396 123.718 121.223 0.164 0.000 2.455 159 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 159 L C -0.460 176.518 176.870 0.180 0.000 1.174 159 L CA 0.631 55.590 54.840 0.198 0.000 0.869 159 L CB 0.324 42.578 42.059 0.324 0.000 1.130 159 L HN -0.089 nan 8.230 nan 0.000 0.474 160 R N 6.177 126.767 120.500 0.151 0.000 2.725 160 R HA 0.630 4.970 4.340 -0.000 0.000 0.277 160 R C -1.364 174.995 176.300 0.099 0.000 0.987 160 R CA -0.738 55.447 56.100 0.142 0.000 0.901 160 R CB 1.970 32.311 30.300 0.068 0.000 1.207 160 R HN 0.803 nan 8.270 nan 0.000 0.463 161 I N 0.190 120.844 120.570 0.140 0.000 2.913 161 I HA 0.360 4.530 4.170 -0.000 0.000 0.302 161 I C -0.432 175.822 176.117 0.228 0.000 1.246 161 I CA -0.396 60.918 61.300 0.023 0.000 1.010 161 I CB 2.442 40.270 38.000 -0.285 0.000 1.259 161 I HN 0.820 nan 8.210 nan 0.000 0.434 162 S N 4.701 120.494 115.700 0.156 0.000 2.722 162 S HA 0.649 5.119 4.470 -0.000 0.000 0.292 162 S C 0.959 175.772 174.600 0.356 0.000 1.135 162 S CA -0.008 58.360 58.200 0.280 0.000 1.003 162 S CB 1.731 65.008 63.200 0.128 0.000 1.067 162 S HN 0.856 nan 8.310 nan 0.000 0.546 163 A N 1.010 124.078 122.820 0.414 0.000 1.908 163 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 163 A C 2.081 179.790 177.584 0.208 0.000 1.181 163 A CA 1.774 54.047 52.037 0.393 0.000 0.627 163 A CB -1.379 17.803 19.000 0.304 0.000 0.818 163 A HN 0.794 nan 8.150 nan 0.000 0.445 164 V N 0.468 120.466 119.914 0.141 0.000 2.295 164 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 164 V C 2.352 178.472 176.094 0.043 0.000 1.049 164 V CA 2.296 64.642 62.300 0.077 0.000 1.024 164 V CB -1.115 30.741 31.823 0.055 0.000 0.648 164 V HN 0.796 nan 8.190 nan 0.000 0.447 165 N N -0.676 118.042 118.700 0.030 0.000 2.104 165 N HA -0.237 4.503 4.740 -0.000 0.000 0.190 165 N C 2.008 177.500 175.510 -0.028 0.000 1.024 165 N CA 1.152 54.190 53.050 -0.021 0.000 0.853 165 N CB -0.004 38.440 38.487 -0.073 0.000 1.008 165 N HN 0.475 nan 8.380 nan 0.000 0.424 166 Q N 0.237 120.022 119.800 -0.025 0.000 2.061 166 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 166 Q C 2.428 178.462 176.000 0.057 0.000 0.984 166 Q CA 1.824 57.621 55.803 -0.011 0.000 0.846 166 Q CB -0.427 28.294 28.738 -0.029 0.000 0.902 166 Q HN 0.538 nan 8.270 nan 0.000 0.421 167 V N -1.555 118.382 119.914 0.039 0.000 2.515 167 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 167 V C 1.878 177.876 176.094 -0.160 0.000 1.058 167 V CA 1.673 63.965 62.300 -0.014 0.000 1.064 167 V CB -0.683 31.166 31.823 0.043 0.000 0.675 167 V HN 0.198 nan 8.190 nan 0.000 0.461 168 E N 0.083 120.224 120.200 -0.099 0.000 2.051 168 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 168 E C 1.942 178.452 176.600 -0.150 0.000 0.991 168 E CA 1.657 57.971 56.400 -0.143 0.000 0.799 168 E CB -0.322 29.343 29.700 -0.057 0.000 0.748 168 E HN 0.694 nan 8.360 nan 0.000 0.449 169 F N 1.701 121.544 119.950 -0.177 0.000 2.126 169 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 169 F C 1.940 177.594 175.800 -0.243 0.000 1.096 169 F CA 1.351 59.255 58.000 -0.160 0.000 1.255 169 F CB -0.142 38.823 39.000 -0.059 0.000 0.997 169 F HN -0.081 nan 8.300 nan 0.000 0.479 170 L N 0.069 121.135 121.223 -0.262 0.000 2.046 170 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 170 L C 2.540 178.961 176.870 -0.748 0.000 1.077 170 L CA 1.937 56.528 54.840 -0.414 0.000 0.747 170 L CB -0.983 41.051 42.059 -0.042 0.000 0.896 170 L HN 0.247 nan 8.230 nan 0.000 0.432 171 E N 0.130 119.732 120.200 -0.996 0.000 2.085 171 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 171 E C 2.236 178.454 176.600 -0.636 0.000 0.994 171 E CA 1.653 57.282 56.400 -1.285 0.000 0.801 171 E CB 0.095 29.094 29.700 -1.168 0.000 0.743 171 E HN 0.362 nan 8.360 nan 0.000 0.453 172 S N 0.640 116.018 115.700 -0.536 0.000 2.359 172 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 172 S C 1.824 176.137 174.600 -0.479 0.000 1.035 172 S CA 1.154 59.098 58.200 -0.427 0.000 1.018 172 S CB -0.380 62.583 63.200 -0.393 0.000 0.876 172 S HN 0.290 nan 8.310 nan 0.000 0.448 173 L N 0.906 121.735 121.223 -0.656 0.000 1.989 173 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 173 L C 2.035 178.617 176.870 -0.480 0.000 1.071 173 L CA 1.895 56.374 54.840 -0.601 0.000 0.749 173 L CB -1.128 40.521 42.059 -0.682 0.000 0.890 173 L HN 0.390 nan 8.230 nan 0.000 0.431 174 Y N -0.101 119.764 120.300 -0.724 0.000 2.139 174 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 174 Y C 2.010 177.711 175.900 -0.331 0.000 1.179 174 Y CA 2.109 59.833 58.100 -0.627 0.000 1.161 174 Y CB -0.289 37.755 38.460 -0.693 0.000 0.970 174 Y HN 0.247 nan 8.280 nan 0.000 0.511 175 L N 0.611 121.629 121.223 -0.341 0.000 2.591 175 L HA -0.023 4.317 4.340 -0.000 0.000 0.228 175 L C 0.337 177.043 176.870 -0.273 0.000 1.133 175 L CA 0.505 55.167 54.840 -0.296 0.000 0.880 175 L CB -0.376 41.597 42.059 -0.144 0.000 1.033 175 L HN 0.294 nan 8.230 nan 0.000 0.450 176 N N 0.217 118.741 118.700 -0.292 0.000 2.741 176 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 176 N C 0.644 176.049 175.510 -0.175 0.000 1.115 176 N CA 0.980 53.897 53.050 -0.221 0.000 0.724 176 N CB -1.096 37.283 38.487 -0.180 0.000 1.090 176 N HN 0.460 nan 8.380 nan 0.000 0.558 177 K N 0.173 120.456 120.400 -0.195 0.000 2.426 177 K HA 0.180 4.500 4.320 -0.000 0.000 0.193 177 K C 0.947 177.472 176.600 -0.125 0.000 1.028 177 K CA 0.134 56.335 56.287 -0.144 0.000 1.047 177 K CB 0.380 32.797 32.500 -0.137 0.000 0.821 177 K HN 0.232 nan 8.250 nan 0.000 0.513 178 L N 0.908 122.016 121.223 -0.191 0.000 2.473 178 L HA -0.003 4.336 4.340 -0.000 0.000 0.268 178 L C 0.872 177.764 176.870 0.037 0.000 1.215 178 L CA -0.131 54.622 54.840 -0.146 0.000 0.823 178 L CB 0.605 42.395 42.059 -0.448 0.000 1.099 178 L HN -0.070 nan 8.230 nan 0.000 0.483 179 S N 1.395 117.239 115.700 0.240 0.000 4.139 179 S HA 0.533 5.003 4.470 -0.000 0.000 0.215 179 S C -0.162 174.628 174.600 0.316 0.000 1.390 179 S CA -0.223 58.118 58.200 0.236 0.000 0.885 179 S CB -0.796 62.534 63.200 0.216 0.000 1.560 179 S HN 0.625 nan 8.310 nan 0.000 0.449 180 A N 1.924 124.855 122.820 0.186 0.000 2.599 180 A HA 0.729 5.049 4.320 -0.000 0.000 0.290 180 A C -0.118 177.506 177.584 0.067 0.000 1.101 180 A CA -0.797 51.341 52.037 0.168 0.000 0.674 180 A CB 0.589 19.686 19.000 0.160 0.000 1.277 180 A HN 0.729 nan 8.150 nan 0.000 0.419 181 S N 0.174 115.903 115.700 0.048 0.000 2.576 181 S HA 0.229 4.699 4.470 -0.000 0.000 0.276 181 S C 0.960 175.552 174.600 -0.014 0.000 1.339 181 S CA 0.453 58.663 58.200 0.016 0.000 1.039 181 S CB 1.051 64.261 63.200 0.016 0.000 0.902 181 S HN 1.006 nan 8.310 nan 0.000 0.516 182 K N 1.449 121.832 120.400 -0.027 0.000 2.063 182 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 182 K C 2.054 178.629 176.600 -0.042 0.000 1.048 182 K CA 1.873 58.130 56.287 -0.049 0.000 0.928 182 K CB -0.330 32.139 32.500 -0.052 0.000 0.713 182 K HN 0.867 nan 8.250 nan 0.000 0.442 183 E N 0.240 120.425 120.200 -0.025 0.000 2.085 183 E HA -0.236 4.113 4.350 -0.000 0.000 0.194 183 E C 1.551 178.139 176.600 -0.020 0.000 0.994 183 E CA 1.474 57.862 56.400 -0.019 0.000 0.801 183 E CB -0.021 29.672 29.700 -0.010 0.000 0.743 183 E HN 0.377 nan 8.360 nan 0.000 0.453 184 N N 0.404 119.094 118.700 -0.017 0.000 2.244 184 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 184 N C 1.733 177.225 175.510 -0.029 0.000 1.016 184 N CA 1.001 54.041 53.050 -0.017 0.000 0.866 184 N CB -0.113 38.370 38.487 -0.007 0.000 0.980 184 N HN 0.374 nan 8.380 nan 0.000 0.430 185 Q N 0.286 120.057 119.800 -0.049 0.000 2.083 185 Q HA 0.059 4.399 4.340 -0.000 0.000 0.198 185 Q C 2.165 178.139 176.000 -0.044 0.000 0.969 185 Q CA 0.668 56.425 55.803 -0.078 0.000 0.838 185 Q CB -0.036 28.624 28.738 -0.130 0.000 0.900 185 Q HN 0.311 nan 8.270 nan 0.000 0.436 186 L N 0.486 121.687 121.223 -0.036 0.000 2.017 186 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 186 L C 2.328 179.208 176.870 0.017 0.000 1.073 186 L CA 1.071 55.906 54.840 -0.007 0.000 0.745 186 L CB -0.440 41.610 42.059 -0.014 0.000 0.894 186 L HN 0.255 nan 8.230 nan 0.000 0.432 187 I N -0.797 119.773 120.570 -0.001 0.000 2.145 187 I HA -0.334 3.836 4.170 -0.000 0.000 0.244 187 I C 2.377 178.511 176.117 0.029 0.000 1.075 187 I CA 1.443 62.743 61.300 -0.001 0.000 1.332 187 I CB -0.350 37.638 38.000 -0.019 0.000 1.033 187 I HN 0.057 nan 8.210 nan 0.000 0.410 188 V N 0.305 120.238 119.914 0.033 0.000 2.453 188 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 188 V C 2.393 178.554 176.094 0.112 0.000 1.048 188 V CA 1.534 63.868 62.300 0.057 0.000 1.049 188 V CB -0.628 31.210 31.823 0.025 0.000 0.672 188 V HN 0.345 nan 8.190 nan 0.000 0.457 189 K N 0.198 120.679 120.400 0.134 0.000 2.044 189 K HA -0.289 4.031 4.320 -0.000 0.000 0.210 189 K C 2.251 179.021 176.600 0.282 0.000 1.049 189 K CA 2.226 58.664 56.287 0.252 0.000 0.927 189 K CB -0.159 32.476 32.500 0.225 0.000 0.713 189 K HN 0.627 nan 8.250 nan 0.000 0.443 190 E N 0.377 120.687 120.200 0.183 0.000 2.106 190 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 190 E C 1.767 178.425 176.600 0.096 0.000 0.984 190 E CA 1.094 57.578 56.400 0.140 0.000 0.806 190 E CB -0.086 29.663 29.700 0.082 0.000 0.750 190 E HN 0.311 nan 8.360 nan 0.000 0.458 191 A N 0.853 123.727 122.820 0.090 0.000 2.024 191 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 191 A C 2.094 179.722 177.584 0.073 0.000 1.164 191 A CA 1.067 53.150 52.037 0.077 0.000 0.643 191 A CB -0.515 18.536 19.000 0.085 0.000 0.806 191 A HN 0.374 nan 8.150 nan 0.000 0.451 192 L N -0.067 121.212 121.223 0.093 0.000 2.554 192 L HA 0.043 4.383 4.340 -0.000 0.000 0.226 192 L C 0.150 176.997 176.870 -0.038 0.000 1.137 192 L CA -0.376 54.497 54.840 0.054 0.000 0.863 192 L CB -0.059 42.035 42.059 0.058 0.000 0.985 192 L HN 0.064 nan 8.230 nan 0.000 0.451 193 V N 0.791 120.648 119.914 -0.096 0.000 2.529 193 V HA -0.056 4.064 4.120 -0.000 0.000 0.292 193 V C 1.416 177.435 176.094 -0.125 0.000 1.028 193 V CA 1.142 63.269 62.300 -0.289 0.000 1.074 193 V CB 0.892 32.529 31.823 -0.310 0.000 0.958 193 V HN 0.475 nan 8.190 nan 0.000 0.481 194 T N 0.575 115.069 114.554 -0.100 0.000 2.958 194 T HA 0.283 4.632 4.350 -0.000 0.000 0.256 194 T C 0.253 174.969 174.700 0.027 0.000 0.983 194 T CA -0.058 62.052 62.100 0.017 0.000 0.924 194 T CB 0.408 69.352 68.868 0.127 0.000 1.136 194 T HN 0.630 nan 8.240 nan 0.000 0.506 195 E N 0.167 120.364 120.200 -0.005 0.000 2.304 195 E HA 0.628 4.978 4.350 -0.000 0.000 0.277 195 E C -1.917 174.648 176.600 -0.058 0.000 0.898 195 E CA -0.897 55.508 56.400 0.008 0.000 0.764 195 E CB 2.078 31.841 29.700 0.106 0.000 1.216 195 E HN 0.356 nan 8.360 nan 0.000 0.419 196 A N 2.499 125.259 122.820 -0.101 0.000 2.355 196 A HA 0.947 5.267 4.320 -0.000 0.000 0.317 196 A C -1.153 176.278 177.584 -0.255 0.000 1.094 196 A CA 0.024 51.962 52.037 -0.165 0.000 0.764 196 A CB 1.674 20.603 19.000 -0.119 0.000 1.230 196 A HN 0.658 nan 8.150 nan 0.000 0.448 197 A N 2.499 125.079 122.820 -0.400 0.000 2.594 197 A HA 0.845 5.165 4.320 -0.000 0.000 0.291 197 A C -2.449 174.951 177.584 -0.307 0.000 1.105 197 A CA -1.318 50.456 52.037 -0.437 0.000 0.694 197 A CB 0.433 18.951 19.000 -0.802 0.000 1.291 197 A HN 0.438 nan 8.150 nan 0.000 0.410 198 P HA -0.108 nan 4.420 nan 0.000 0.215 198 P C 0.788 178.047 177.300 -0.068 0.000 1.153 198 P CA 1.315 64.356 63.100 -0.099 0.000 0.853 198 P CB 0.350 32.013 31.700 -0.061 0.000 0.788 199 E N -1.691 118.468 120.200 -0.070 0.000 2.442 199 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 199 E C 0.295 176.994 176.600 0.165 0.000 1.030 199 E CA 0.393 56.829 56.400 0.060 0.000 0.869 199 E CB -0.019 29.760 29.700 0.132 0.000 0.857 199 E HN 0.482 nan 8.360 nan 0.000 0.505 200 Y N -2.189 118.129 120.300 0.029 0.000 2.592 200 Y HA 0.609 5.159 4.550 -0.000 0.000 0.334 200 Y C -1.439 174.474 175.900 0.021 0.000 1.136 200 Y CA -1.629 56.494 58.100 0.039 0.000 1.042 200 Y CB 0.748 39.229 38.460 0.036 0.000 1.325 200 Y HN -0.230 nan 8.280 nan 0.000 0.457 201 L N 2.888 124.237 121.223 0.210 0.000 2.362 201 L HA 0.802 5.142 4.340 -0.000 0.000 0.275 201 L C -1.351 175.587 176.870 0.114 0.000 0.998 201 L CA -0.917 53.968 54.840 0.075 0.000 0.820 201 L CB 2.045 44.126 42.059 0.037 0.000 1.270 201 L HN 0.695 nan 8.230 nan 0.000 0.415 202 V N 4.142 124.070 119.914 0.024 0.000 2.435 202 V HA 0.436 4.556 4.120 -0.000 0.000 0.290 202 V C -0.805 175.105 176.094 -0.306 0.000 1.030 202 V CA -0.655 61.635 62.300 -0.016 0.000 0.881 202 V CB 1.353 33.252 31.823 0.126 0.000 0.983 202 V HN 0.710 nan 8.190 nan 0.000 0.445 203 H N 2.133 120.885 119.070 -0.530 0.000 2.466 203 H HA 0.784 5.340 4.556 -0.000 0.000 0.338 203 H C 0.084 175.073 175.328 -0.565 0.000 1.091 203 H CA -0.116 55.504 56.048 -0.714 0.000 1.207 203 H CB 1.746 30.511 29.762 -1.662 0.000 1.466 203 H HN 0.853 nan 8.280 nan 0.000 0.493 204 S N 1.937 117.540 115.700 -0.162 0.000 2.615 204 S HA 0.721 5.191 4.470 -0.000 0.000 0.269 204 S C -1.291 173.354 174.600 0.075 0.000 1.161 204 S CA -1.141 56.986 58.200 -0.121 0.000 0.817 204 S CB 2.565 65.737 63.200 -0.045 0.000 1.131 204 S HN 0.430 nan 8.310 nan 0.000 0.467 205 K N 1.013 121.486 120.400 0.123 0.000 2.535 205 K HA 0.620 4.940 4.320 -0.000 0.000 0.251 205 K C -0.545 176.294 176.600 0.398 0.000 0.942 205 K CA -0.029 56.391 56.287 0.221 0.000 0.798 205 K CB 1.937 34.498 32.500 0.103 0.000 1.267 205 K HN 1.032 nan 8.250 nan 0.000 0.434 206 T N -0.318 114.488 114.554 0.419 0.000 2.881 206 T HA 0.879 5.229 4.350 -0.000 0.000 0.278 206 T C 0.279 175.203 174.700 0.375 0.000 0.982 206 T CA -0.533 61.843 62.100 0.460 0.000 0.989 206 T CB 1.571 70.636 68.868 0.329 0.000 1.058 206 T HN 0.610 nan 8.240 nan 0.000 0.529 207 G N -0.105 108.972 108.800 0.463 0.000 2.718 207 G HA2 0.585 4.545 3.960 -0.000 0.000 0.295 207 G HA3 0.585 4.545 3.960 -0.000 0.000 0.295 207 G C -2.127 173.124 174.900 0.585 0.000 1.421 207 G CA -0.783 44.606 45.100 0.481 0.000 0.902 207 G HN 0.813 nan 8.290 nan 0.000 0.501 208 F N 1.646 121.779 119.950 0.305 0.000 2.881 208 F HA 0.438 4.965 4.527 -0.000 0.000 0.348 208 F C 0.867 176.785 175.800 0.198 0.000 1.240 208 F CA -0.966 57.171 58.000 0.228 0.000 1.130 208 F CB 1.533 40.633 39.000 0.167 0.000 1.417 208 F HN 0.600 nan 8.300 nan 0.000 0.585 209 S N 3.373 119.124 115.700 0.086 0.000 2.436 209 S HA 0.562 5.032 4.470 -0.000 0.000 0.228 209 S C 0.907 175.273 174.600 -0.389 0.000 1.014 209 S CA 0.666 58.821 58.200 -0.075 0.000 0.950 209 S CB -0.459 62.790 63.200 0.081 0.000 0.784 209 S HN 2.097 nan 8.310 nan 0.000 0.504 210 G N -0.111 108.159 108.800 -0.885 0.000 2.354 210 G HA2 0.066 4.026 3.960 -0.000 0.000 0.582 210 G HA3 0.066 4.026 3.960 -0.000 0.000 0.582 210 G C 0.099 174.905 174.900 -0.158 0.000 1.316 210 G CA -0.262 44.382 45.100 -0.761 0.000 0.995 210 G HN 1.009 nan 8.290 nan 0.000 0.573 211 V N -0.900 119.038 119.914 0.040 0.000 3.541 211 V HA 0.510 4.630 4.120 -0.000 0.000 0.267 211 V C 2.390 178.544 176.094 0.100 0.000 1.213 211 V CA 1.611 64.023 62.300 0.187 0.000 1.149 211 V CB -0.791 31.142 31.823 0.183 0.000 0.822 211 V HN 2.876 nan 8.190 nan 0.000 0.462 212 G N 1.327 110.155 108.800 0.048 0.000 2.690 212 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.334 212 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.334 212 G C 0.391 175.316 174.900 0.042 0.000 1.250 212 G CA 1.878 47.002 45.100 0.040 0.000 0.994 212 G HN 1.537 nan 8.290 nan 0.000 0.549 213 T N -2.135 112.446 114.554 0.045 0.000 2.816 213 T HA 0.595 4.945 4.350 -0.000 0.000 0.299 213 T C 0.937 175.661 174.700 0.039 0.000 1.230 213 T CA 0.701 62.824 62.100 0.038 0.000 1.007 213 T CB 1.589 70.474 68.868 0.029 0.000 1.289 213 T HN 0.563 nan 8.240 nan 0.000 0.508 214 E N 0.565 120.785 120.200 0.032 0.000 2.153 214 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 214 E C 2.029 178.645 176.600 0.028 0.000 0.988 214 E CA 1.576 57.994 56.400 0.029 0.000 0.811 214 E CB 0.005 29.719 29.700 0.023 0.000 0.746 214 E HN 0.703 nan 8.360 nan 0.000 0.466 215 S N 0.466 116.182 115.700 0.027 0.000 2.404 215 S HA -0.019 4.451 4.470 -0.000 0.000 0.223 215 S C 1.122 175.741 174.600 0.032 0.000 1.040 215 S CA 0.310 58.526 58.200 0.026 0.000 0.957 215 S CB 0.027 63.240 63.200 0.022 0.000 0.826 215 S HN -0.009 nan 8.310 nan 0.000 0.491 216 N N 3.179 121.900 118.700 0.035 0.000 3.112 216 N HA 0.425 5.165 4.740 -0.000 0.000 0.270 216 N C -2.931 172.610 175.510 0.052 0.000 1.385 216 N CA -1.899 51.178 53.050 0.044 0.000 0.986 216 N CB 1.230 39.741 38.487 0.040 0.000 1.261 216 N HN 0.365 nan 8.380 nan 0.000 0.495 217 P HA 0.095 nan 4.420 nan 0.000 0.269 217 P C 0.641 177.985 177.300 0.074 0.000 1.217 217 P CA -0.067 63.069 63.100 0.061 0.000 0.783 217 P CB 0.822 32.550 31.700 0.046 0.000 0.898 218 G N 0.103 108.962 108.800 0.098 0.000 2.588 218 G HA2 0.421 4.381 3.960 -0.000 0.000 0.278 218 G HA3 0.421 4.381 3.960 -0.000 0.000 0.278 218 G C -0.818 174.136 174.900 0.090 0.000 1.307 218 G CA -0.422 44.749 45.100 0.118 0.000 1.016 218 G HN 0.511 nan 8.290 nan 0.000 0.503 219 V N -0.957 119.016 119.914 0.099 0.000 2.769 219 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 219 V C -0.249 175.918 176.094 0.122 0.000 1.061 219 V CA -0.248 62.011 62.300 -0.068 0.000 0.931 219 V CB 1.656 33.294 31.823 -0.309 0.000 1.010 219 V HN 1.320 nan 8.190 nan 0.000 0.433 220 A N 5.103 127.925 122.820 0.003 0.000 2.386 220 A HA 0.896 5.216 4.320 -0.000 0.000 0.311 220 A C -1.698 175.975 177.584 0.149 0.000 1.068 220 A CA -0.600 51.545 52.037 0.181 0.000 0.743 220 A CB 1.189 20.250 19.000 0.102 0.000 1.258 220 A HN 0.905 nan 8.150 nan 0.000 0.429 221 W N 0.053 121.557 121.300 0.340 0.000 2.781 221 W HA 0.649 5.309 4.660 -0.000 0.000 0.345 221 W C -1.049 175.802 176.519 0.553 0.000 1.085 221 W CA 0.017 57.613 57.345 0.419 0.000 1.198 221 W CB 1.912 31.570 29.460 0.330 0.000 1.423 221 W HN 0.713 nan 8.180 nan 0.000 0.532 222 W N 4.582 126.313 121.300 0.718 0.000 2.802 222 W HA 0.575 5.235 4.660 -0.000 0.000 0.331 222 W C -1.561 175.330 176.519 0.619 0.000 1.021 222 W CA -1.497 56.174 57.345 0.544 0.000 1.259 222 W CB 0.829 30.520 29.460 0.385 0.000 1.323 222 W HN 0.283 nan 8.180 nan 0.000 0.432 223 V N 4.293 124.301 119.914 0.156 0.000 3.001 223 V HA 1.101 5.221 4.120 -0.000 0.000 0.314 223 V C -0.088 175.551 176.094 -0.758 0.000 1.099 223 V CA -0.146 62.019 62.300 -0.224 0.000 0.989 223 V CB 1.315 33.134 31.823 -0.007 0.000 1.040 223 V HN 1.174 nan 8.190 nan 0.000 0.434 224 G N 1.556 109.620 108.800 -1.227 0.000 2.336 224 G HA2 0.527 4.487 3.960 -0.000 0.000 0.286 224 G HA3 0.527 4.487 3.960 -0.000 0.000 0.286 224 G C -1.869 172.668 174.900 -0.605 0.000 1.269 224 G CA -0.112 44.424 45.100 -0.939 0.000 0.873 224 G HN 2.210 nan 8.290 nan 0.000 0.494 225 W N -1.038 120.063 121.300 -0.333 0.000 3.137 225 W HA 0.762 5.422 4.660 -0.000 0.000 0.324 225 W C -1.572 175.009 176.519 0.102 0.000 1.253 225 W CA -1.399 55.868 57.345 -0.130 0.000 1.183 225 W CB 1.383 30.618 29.460 -0.374 0.000 1.424 225 W HN 0.553 nan 8.180 nan 0.000 0.566 226 V N 2.103 122.162 119.914 0.242 0.000 2.531 226 V HA 0.373 4.493 4.120 -0.000 0.000 0.301 226 V C -0.740 175.480 176.094 0.210 0.000 1.034 226 V CA -0.970 61.449 62.300 0.198 0.000 0.865 226 V CB 1.475 33.386 31.823 0.146 0.000 0.995 226 V HN 0.619 nan 8.190 nan 0.000 0.424 227 E N 3.641 123.983 120.200 0.237 0.000 2.092 227 E HA 0.539 4.889 4.350 -0.000 0.000 0.271 227 E C -0.610 176.128 176.600 0.230 0.000 0.919 227 E CA -0.492 56.032 56.400 0.207 0.000 0.760 227 E CB 1.797 31.666 29.700 0.282 0.000 1.106 227 E HN 0.561 nan 8.360 nan 0.000 0.408 228 K N 3.909 124.438 120.400 0.214 0.000 2.541 228 K HA 0.180 4.500 4.320 -0.000 0.000 0.250 228 K C -0.275 176.429 176.600 0.172 0.000 0.950 228 K CA -0.328 56.097 56.287 0.230 0.000 0.805 228 K CB 1.151 33.795 32.500 0.241 0.000 1.166 228 K HN 0.528 nan 8.250 nan 0.000 0.430 229 E N 1.563 121.848 120.200 0.143 0.000 3.229 229 E HA -0.342 4.008 4.350 -0.000 0.000 0.354 229 E C -0.238 176.415 176.600 0.089 0.000 1.487 229 E CA 2.860 59.322 56.400 0.104 0.000 1.617 229 E CB -1.590 28.169 29.700 0.099 0.000 1.768 229 E HN 0.710 nan 8.360 nan 0.000 0.497 230 T N -1.852 112.743 114.554 0.067 0.000 3.186 230 T HA 0.454 4.804 4.350 -0.000 0.000 0.257 230 T C 0.306 175.012 174.700 0.010 0.000 1.029 230 T CA 0.472 62.601 62.100 0.048 0.000 0.916 230 T CB 0.121 69.013 68.868 0.041 0.000 1.041 230 T HN 0.476 nan 8.240 nan 0.000 0.562 231 E N 0.841 121.035 120.200 -0.009 0.000 2.227 231 E HA 0.627 4.977 4.350 -0.000 0.000 0.268 231 E C -1.264 175.199 176.600 -0.229 0.000 0.990 231 E CA -0.905 55.398 56.400 -0.162 0.000 0.856 231 E CB 1.869 31.430 29.700 -0.232 0.000 1.159 231 E HN 0.141 nan 8.360 nan 0.000 0.401 232 V N 3.211 122.843 119.914 -0.470 0.000 2.638 232 V HA 0.407 4.527 4.120 -0.000 0.000 0.306 232 V C -1.313 174.297 176.094 -0.807 0.000 1.052 232 V CA -0.811 61.151 62.300 -0.563 0.000 0.885 232 V CB 1.218 32.558 31.823 -0.804 0.000 0.999 232 V HN 0.589 nan 8.190 nan 0.000 0.424 233 Y N 3.523 123.607 120.300 -0.361 0.000 2.341 233 Y HA 0.698 5.248 4.550 -0.000 0.000 0.338 233 Y C -0.400 175.326 175.900 -0.291 0.000 0.965 233 Y CA -0.688 57.286 58.100 -0.209 0.000 1.108 233 Y CB 1.563 40.007 38.460 -0.027 0.000 1.180 233 Y HN 0.509 nan 8.280 nan 0.000 0.458 234 F N 4.528 124.590 119.950 0.186 0.000 2.399 234 F HA 0.580 5.107 4.527 -0.000 0.000 0.334 234 F C -0.283 175.632 175.800 0.192 0.000 1.097 234 F CA -1.157 56.924 58.000 0.135 0.000 1.076 234 F CB 0.908 39.889 39.000 -0.031 0.000 1.162 234 F HN 0.348 nan 8.300 nan 0.000 0.495 235 F N 0.546 120.611 119.950 0.192 0.000 2.613 235 F HA 0.953 5.480 4.527 -0.000 0.000 0.314 235 F C -1.279 174.588 175.800 0.112 0.000 1.075 235 F CA -1.651 56.364 58.000 0.025 0.000 0.945 235 F CB 1.545 40.535 39.000 -0.017 0.000 1.310 235 F HN 0.577 nan 8.300 nan 0.000 0.467 236 A N 2.537 125.541 122.820 0.307 0.000 2.437 236 A HA 0.705 5.025 4.320 -0.000 0.000 0.293 236 A C -2.360 175.627 177.584 0.671 0.000 1.038 236 A CA -0.459 51.842 52.037 0.439 0.000 0.708 236 A CB 0.942 20.148 19.000 0.343 0.000 1.251 236 A HN 0.978 nan 8.150 nan 0.000 0.409 237 F N 3.404 123.773 119.950 0.699 0.000 2.520 237 F HA 0.725 5.252 4.527 -0.000 0.000 0.322 237 F C -0.380 175.653 175.800 0.389 0.000 1.103 237 F CA -0.471 57.917 58.000 0.646 0.000 0.926 237 F CB 1.887 41.294 39.000 0.678 0.000 1.154 237 F HN 0.792 nan 8.300 nan 0.000 0.453 238 N N 5.133 123.483 118.700 -0.583 0.000 2.610 238 N HA 0.732 5.472 4.740 -0.000 0.000 0.264 238 N C -1.654 173.320 175.510 -0.893 0.000 1.348 238 N CA -0.888 51.693 53.050 -0.781 0.000 0.819 238 N CB 2.001 39.684 38.487 -1.340 0.000 1.521 238 N HN 0.766 nan 8.380 nan 0.000 0.497 239 M N -1.641 117.621 119.600 -0.564 0.000 2.534 239 M HA 0.553 5.033 4.480 -0.000 0.000 0.280 239 M C -2.042 174.107 176.300 -0.252 0.000 1.217 239 M CA -0.878 54.242 55.300 -0.300 0.000 0.893 239 M CB 2.062 34.676 32.600 0.024 0.000 1.730 239 M HN 0.213 nan 8.290 nan 0.000 0.483 240 D N 2.434 122.736 120.400 -0.163 0.000 2.345 240 D HA 0.555 5.195 4.640 -0.000 0.000 0.247 240 D C -1.010 175.280 176.300 -0.016 0.000 1.108 240 D CA 0.263 54.208 54.000 -0.090 0.000 0.894 240 D CB 2.089 42.864 40.800 -0.042 0.000 1.203 240 D HN 0.712 nan 8.370 nan 0.000 0.430 241 I N 0.751 121.337 120.570 0.026 0.000 2.512 241 I HA 0.130 4.300 4.170 -0.000 0.000 0.287 241 I C -0.972 175.203 176.117 0.096 0.000 1.069 241 I CA -0.575 60.755 61.300 0.050 0.000 1.056 241 I CB 1.513 39.527 38.000 0.023 0.000 1.229 241 I HN 0.196 nan 8.210 nan 0.000 0.429 242 D N 4.008 124.447 120.400 0.065 0.000 2.535 242 D HA 0.240 4.880 4.640 -0.000 0.000 0.229 242 D C -0.577 175.762 176.300 0.065 0.000 1.238 242 D CA -0.170 53.874 54.000 0.074 0.000 0.824 242 D CB 0.237 41.067 40.800 0.051 0.000 1.045 242 D HN 0.314 nan 8.370 nan 0.000 0.500 243 N N 0.488 119.220 118.700 0.053 0.000 2.648 243 N HA 0.038 4.778 4.740 -0.000 0.000 0.272 243 N C 0.176 175.683 175.510 -0.005 0.000 1.118 243 N CA -0.343 52.726 53.050 0.032 0.000 0.973 243 N CB 1.599 40.092 38.487 0.010 0.000 1.565 243 N HN -0.049 nan 8.380 nan 0.000 0.542 244 E N 0.602 120.813 120.200 0.018 0.000 2.273 244 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 244 E C 1.135 177.680 176.600 -0.092 0.000 1.002 244 E CA 1.513 57.885 56.400 -0.047 0.000 0.828 244 E CB 0.073 29.795 29.700 0.037 0.000 0.747 244 E HN 0.717 nan 8.360 nan 0.000 0.491 245 S N 0.779 116.444 115.700 -0.059 0.000 2.469 245 S HA -0.080 4.390 4.470 -0.000 0.000 0.238 245 S C 1.563 176.108 174.600 -0.092 0.000 0.998 245 S CA 0.720 58.880 58.200 -0.067 0.000 0.957 245 S CB 0.084 63.257 63.200 -0.046 0.000 0.764 245 S HN 0.038 nan 8.310 nan 0.000 0.514 246 K N 0.419 120.755 120.400 -0.106 0.000 2.374 246 K HA 0.338 4.658 4.320 -0.000 0.000 0.196 246 K C 1.392 177.895 176.600 -0.162 0.000 1.023 246 K CA -0.094 56.126 56.287 -0.112 0.000 1.103 246 K CB -0.245 32.211 32.500 -0.074 0.000 0.848 246 K HN 0.348 nan 8.250 nan 0.000 0.528 247 L N 2.252 123.343 121.223 -0.220 0.000 2.093 247 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 247 L C -1.161 175.566 176.870 -0.238 0.000 1.085 247 L CA 1.701 56.365 54.840 -0.293 0.000 0.755 247 L CB -0.953 40.866 42.059 -0.400 0.000 0.904 247 L HN 0.001 nan 8.230 nan 0.000 0.435 248 P HA -0.124 nan 4.420 nan 0.000 0.228 248 P C 1.919 179.048 177.300 -0.285 0.000 1.151 248 P CA 1.103 64.058 63.100 -0.242 0.000 0.770 248 P CB -0.051 31.529 31.700 -0.200 0.000 0.786 249 L N -0.151 120.924 121.223 -0.247 0.000 2.191 249 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 249 L C 2.635 179.246 176.870 -0.432 0.000 1.103 249 L CA 1.272 55.942 54.840 -0.283 0.000 0.769 249 L CB -0.759 41.196 42.059 -0.174 0.000 0.908 249 L HN 0.083 nan 8.230 nan 0.000 0.438 250 R N 0.516 120.805 120.500 -0.350 0.000 2.241 250 R HA -0.156 4.184 4.340 -0.000 0.000 0.224 250 R C 1.672 177.584 176.300 -0.646 0.000 1.101 250 R CA 1.237 57.081 56.100 -0.427 0.000 0.995 250 R CB -0.116 30.172 30.300 -0.020 0.000 0.870 250 R HN 0.350 nan 8.270 nan 0.000 0.463 251 K N 0.307 120.305 120.400 -0.669 0.000 2.367 251 K HA 0.063 4.382 4.320 -0.000 0.000 0.198 251 K C 2.181 178.381 176.600 -0.667 0.000 1.132 251 K CA 0.753 56.503 56.287 -0.894 0.000 0.941 251 K CB 0.498 32.347 32.500 -1.086 0.000 1.052 251 K HN 0.227 nan 8.250 nan 0.000 0.507 252 S N 1.412 116.791 115.700 -0.536 0.000 2.383 252 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 252 S C 2.052 176.375 174.600 -0.463 0.000 1.026 252 S CA 0.854 58.798 58.200 -0.426 0.000 0.981 252 S CB -0.475 62.529 63.200 -0.327 0.000 0.818 252 S HN 0.138 nan 8.310 nan 0.000 0.472 253 I N 2.606 122.831 120.570 -0.576 0.000 2.163 253 I HA -0.041 4.129 4.170 -0.000 0.000 0.240 253 I C -0.691 174.986 176.117 -0.733 0.000 1.081 253 I CA 0.883 61.802 61.300 -0.634 0.000 1.353 253 I CB -1.186 36.378 38.000 -0.726 0.000 1.054 253 I HN 0.257 nan 8.210 nan 0.000 0.407 254 P HA -0.118 nan 4.420 nan 0.000 0.217 254 P C 1.640 178.502 177.300 -0.731 0.000 1.150 254 P CA 1.596 64.039 63.100 -1.095 0.000 0.832 254 P CB -0.264 31.029 31.700 -0.677 0.000 0.787 255 T N 0.378 114.676 114.554 -0.427 0.000 2.684 255 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 255 T C 1.730 176.231 174.700 -0.332 0.000 1.036 255 T CA 1.570 63.488 62.100 -0.303 0.000 1.148 255 T CB -0.601 68.119 68.868 -0.247 0.000 0.863 255 T HN 0.238 nan 8.240 nan 0.000 0.436 256 K N 0.398 120.589 120.400 -0.349 0.000 2.113 256 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 256 K C 2.174 178.578 176.600 -0.327 0.000 1.047 256 K CA 1.240 57.348 56.287 -0.298 0.000 0.928 256 K CB -0.328 32.005 32.500 -0.278 0.000 0.716 256 K HN 0.367 nan 8.250 nan 0.000 0.446 257 I N 0.479 120.766 120.570 -0.472 0.000 2.233 257 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 257 I C 2.299 178.171 176.117 -0.409 0.000 1.093 257 I CA 1.122 62.097 61.300 -0.542 0.000 1.380 257 I CB -0.125 37.344 38.000 -0.885 0.000 1.067 257 I HN 0.158 nan 8.210 nan 0.000 0.413 258 M N -0.052 119.315 119.600 -0.389 0.000 2.296 258 M HA -0.181 4.299 4.480 -0.000 0.000 0.265 258 M C 2.041 178.178 176.300 -0.271 0.000 1.064 258 M CA 1.605 56.725 55.300 -0.301 0.000 1.109 258 M CB -0.413 31.992 32.600 -0.325 0.000 1.396 258 M HN 0.206 nan 8.290 nan 0.000 0.430 259 E N 0.315 120.366 120.200 -0.249 0.000 2.047 259 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 259 E C 2.102 178.616 176.600 -0.143 0.000 0.987 259 E CA 1.763 58.049 56.400 -0.191 0.000 0.799 259 E CB -0.156 29.445 29.700 -0.166 0.000 0.752 259 E HN 0.541 nan 8.360 nan 0.000 0.449 260 S N 0.926 116.545 115.700 -0.135 0.000 2.442 260 S HA -0.110 4.360 4.470 -0.000 0.000 0.236 260 S C 1.500 176.083 174.600 -0.029 0.000 1.007 260 S CA 0.814 58.974 58.200 -0.068 0.000 0.965 260 S CB -0.012 63.160 63.200 -0.047 0.000 0.773 260 S HN 0.131 nan 8.310 nan 0.000 0.504 261 E N 0.710 120.872 120.200 -0.062 0.000 2.474 261 E HA 0.233 4.583 4.350 -0.000 0.000 0.195 261 E C 1.278 177.823 176.600 -0.091 0.000 1.039 261 E CA 0.450 56.834 56.400 -0.028 0.000 0.881 261 E CB 0.032 29.722 29.700 -0.016 0.000 0.970 261 E HN 0.693 nan 8.360 nan 0.000 0.486 262 G N 1.870 110.602 108.800 -0.113 0.000 2.153 262 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 262 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 262 G C 0.987 175.778 174.900 -0.182 0.000 0.994 262 G CA 0.620 45.653 45.100 -0.112 0.000 0.698 262 G HN 0.378 nan 8.290 nan 0.000 0.521 263 I N -0.018 120.375 120.570 -0.295 0.000 2.480 263 I HA 0.233 4.403 4.170 -0.000 0.000 0.251 263 I C 1.709 177.539 176.117 -0.479 0.000 1.124 263 I CA 1.345 62.388 61.300 -0.428 0.000 1.444 263 I CB -0.246 37.367 38.000 -0.644 0.000 1.098 263 I HN 0.524 nan 8.210 nan 0.000 0.428 264 I N 0.000 120.281 120.570 -0.482 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 60.874 61.300 -0.710 0.000 1.566 264 I CB 0.000 37.565 38.000 -0.726 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494