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 2xec_1_A DATA FIRST_RESID 3 DATA SEQUENCE IRRIGLVVPS SNVTVETEMP ALLSRHPGAE FSFHSTRMRM HTVSPEGLAA DATA SEQUENCE MNAQRERCVL EIADAAPEVI LYACLVAVMV GGPGEHHRVE SAVAEQLATG DATA SEQUENCE GSQALVRSSA GALVEGLRAL DAQRVALVTP YMRPLAEKVV AYLEAEGFTI DATA SEQUENCE SDWRALEVAD NTEVGCIPGE QVMAAARSLD LSEVDALVIS CCVQMPSLPL DATA SEQUENCE VETAEREFGI PVLSAATAGA YSILRSLDLP VAVPGAGRLL RQDSAV 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.003 176.117 -0.191 0.000 1.063 3 I CA 0.000 61.190 61.300 -0.184 0.000 1.566 3 I CB 0.000 37.943 38.000 -0.095 0.000 1.214 4 R N 4.917 125.238 120.500 -0.298 0.000 2.221 4 R HA 0.561 4.900 4.340 -0.001 0.000 0.327 4 R C -0.349 175.902 176.300 -0.082 0.000 1.033 4 R CA -0.662 55.320 56.100 -0.196 0.000 0.887 4 R CB 1.139 31.278 30.300 -0.269 0.000 1.057 4 R HN 0.512 nan 8.270 nan 0.000 0.455 5 R N 3.293 123.774 120.500 -0.030 0.000 2.216 5 R HA 0.342 4.681 4.340 -0.001 0.000 0.332 5 R C 0.041 176.362 176.300 0.035 0.000 1.056 5 R CA -0.490 55.636 56.100 0.043 0.000 0.901 5 R CB 0.763 31.041 30.300 -0.037 0.000 1.039 5 R HN 0.360 nan 8.270 nan 0.000 0.456 6 I N 2.488 123.061 120.570 0.005 0.000 2.312 6 I HA 0.220 4.390 4.170 -0.001 0.000 0.290 6 I C 0.955 177.153 176.117 0.135 0.000 1.008 6 I CA -0.520 60.783 61.300 0.005 0.000 1.226 6 I CB 1.141 39.041 38.000 -0.166 0.000 1.371 6 I HN 0.617 nan 8.210 nan 0.000 0.468 7 G N 7.198 116.073 108.800 0.124 0.000 2.353 7 G HA2 0.567 4.526 3.960 -0.001 0.000 0.284 7 G HA3 0.567 4.526 3.960 -0.001 0.000 0.284 7 G C -0.508 174.472 174.900 0.133 0.000 1.172 7 G CA -0.454 44.729 45.100 0.140 0.000 0.854 7 G HN 0.521 nan 8.290 nan 0.000 0.485 8 L N 2.789 124.092 121.223 0.134 0.000 2.305 8 L HA 0.340 4.680 4.340 -0.001 0.000 0.284 8 L C -0.411 176.483 176.870 0.040 0.000 1.013 8 L CA -0.980 53.914 54.840 0.090 0.000 0.819 8 L CB 2.165 44.282 42.059 0.095 0.000 1.227 8 L HN 0.161 nan 8.230 nan 0.000 0.417 9 V N 4.773 124.685 119.914 -0.003 0.000 2.333 9 V HA 0.381 4.501 4.120 -0.001 0.000 0.274 9 V C 0.063 176.031 176.094 -0.210 0.000 1.028 9 V CA -0.567 61.683 62.300 -0.084 0.000 0.851 9 V CB 1.532 33.315 31.823 -0.067 0.000 1.000 9 V HN 0.525 nan 8.190 nan 0.000 0.456 10 V N 3.913 123.734 119.914 -0.154 0.000 2.823 10 V HA 0.763 4.883 4.120 -0.001 0.000 0.312 10 V C -2.895 173.109 176.094 -0.150 0.000 1.072 10 V CA -3.051 59.154 62.300 -0.158 0.000 0.937 10 V CB 2.269 34.032 31.823 -0.099 0.000 1.013 10 V HN 0.575 nan 8.190 nan 0.000 0.430 11 P HA 0.166 nan 4.420 nan 0.000 0.268 11 P C 1.135 178.363 177.300 -0.119 0.000 1.204 11 P CA 0.554 63.576 63.100 -0.131 0.000 0.768 11 P CB 1.056 32.686 31.700 -0.116 0.000 0.842 12 S N 1.802 117.424 115.700 -0.130 0.000 2.402 12 S HA -0.208 4.261 4.470 -0.001 0.000 0.233 12 S C 1.636 176.156 174.600 -0.132 0.000 1.030 12 S CA 1.868 59.991 58.200 -0.128 0.000 1.003 12 S CB -1.341 61.769 63.200 -0.151 0.000 0.813 12 S HN 0.517 nan 8.310 nan 0.000 0.477 13 S N 0.941 116.543 115.700 -0.163 0.000 2.558 13 S HA 0.154 4.623 4.470 -0.001 0.000 0.217 13 S C 0.621 175.179 174.600 -0.070 0.000 0.975 13 S CA -0.401 57.729 58.200 -0.117 0.000 0.912 13 S CB -0.711 62.414 63.200 -0.124 0.000 0.776 13 S HN 0.562 nan 8.310 nan 0.000 0.526 14 N N 1.137 119.791 118.700 -0.076 0.000 2.492 14 N HA 0.120 4.860 4.740 -0.001 0.000 0.262 14 N C 0.080 175.555 175.510 -0.059 0.000 1.202 14 N CA 0.210 53.223 53.050 -0.062 0.000 0.926 14 N CB 1.520 39.963 38.487 -0.072 0.000 1.078 14 N HN 0.106 nan 8.380 nan 0.000 0.454 15 V N 2.518 122.400 119.914 -0.054 0.000 3.380 15 V HA 0.018 4.137 4.120 -0.001 0.000 0.277 15 V C 1.452 177.507 176.094 -0.065 0.000 1.590 15 V CA 0.399 62.666 62.300 -0.054 0.000 1.019 15 V CB 0.320 32.119 31.823 -0.040 0.000 0.828 15 V HN 0.751 nan 8.190 nan 0.000 0.427 16 T N -0.490 114.025 114.554 -0.064 0.000 3.010 16 T HA -0.065 4.285 4.350 -0.001 0.000 0.252 16 T C 1.808 176.454 174.700 -0.089 0.000 1.047 16 T CA 1.656 63.714 62.100 -0.070 0.000 1.140 16 T CB 0.591 69.424 68.868 -0.058 0.000 0.885 16 T HN 0.260 nan 8.240 nan 0.000 0.464 17 V N 2.051 121.912 119.914 -0.088 0.000 2.295 17 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 17 V C 1.977 177.976 176.094 -0.158 0.000 1.049 17 V CA 2.006 64.242 62.300 -0.106 0.000 1.024 17 V CB -0.541 31.233 31.823 -0.083 0.000 0.648 17 V HN 0.504 nan 8.190 nan 0.000 0.447 18 E N -0.303 119.810 120.200 -0.145 0.000 2.455 18 E HA -0.130 4.219 4.350 -0.001 0.000 0.202 18 E C 1.930 178.393 176.600 -0.230 0.000 1.045 18 E CA 1.482 57.767 56.400 -0.190 0.000 0.872 18 E CB -0.086 29.544 29.700 -0.116 0.000 0.792 18 E HN 0.727 nan 8.360 nan 0.000 0.542 19 T N -0.309 114.134 114.554 -0.185 0.000 3.056 19 T HA 0.037 4.387 4.350 -0.001 0.000 0.241 19 T C 1.483 176.077 174.700 -0.178 0.000 1.006 19 T CA 0.176 62.178 62.100 -0.164 0.000 1.115 19 T CB 0.199 69.002 68.868 -0.107 0.000 0.939 19 T HN 0.087 nan 8.240 nan 0.000 0.462 20 E N 0.820 120.922 120.200 -0.165 0.000 2.140 20 E HA 0.067 4.416 4.350 -0.001 0.000 0.191 20 E C 2.097 178.592 176.600 -0.175 0.000 0.973 20 E CA 0.548 56.866 56.400 -0.137 0.000 0.829 20 E CB 0.012 29.654 29.700 -0.096 0.000 0.781 20 E HN 0.268 nan 8.360 nan 0.000 0.466 21 M N 0.464 119.914 119.600 -0.250 0.000 2.067 21 M HA -0.075 4.404 4.480 -0.001 0.000 0.260 21 M C -0.686 175.361 176.300 -0.422 0.000 1.069 21 M CA 1.595 56.721 55.300 -0.290 0.000 1.117 21 M CB -2.037 30.391 32.600 -0.286 0.000 1.334 21 M HN -0.051 nan 8.290 nan 0.000 0.407 22 P HA -0.093 nan 4.420 nan 0.000 0.216 22 P C 1.293 178.498 177.300 -0.158 0.000 1.150 22 P CA 2.037 64.791 63.100 -0.577 0.000 0.837 22 P CB -0.226 31.137 31.700 -0.562 0.000 0.786 23 A N 0.102 122.828 122.820 -0.156 0.000 1.873 23 A HA -0.124 4.195 4.320 -0.001 0.000 0.215 23 A C 2.137 179.706 177.584 -0.026 0.000 1.186 23 A CA 1.588 53.585 52.037 -0.068 0.000 0.616 23 A CB -1.586 17.369 19.000 -0.074 0.000 0.823 23 A HN 0.270 nan 8.150 nan 0.000 0.442 24 L N -3.054 118.146 121.223 -0.039 0.000 2.270 24 L HA 0.138 4.477 4.340 -0.001 0.000 0.210 24 L C 1.892 178.777 176.870 0.025 0.000 1.104 24 L CA 0.874 55.710 54.840 -0.006 0.000 0.804 24 L CB -0.528 41.523 42.059 -0.014 0.000 0.937 24 L HN 0.152 nan 8.230 nan 0.000 0.450 25 L N 1.524 122.748 121.223 0.001 0.000 2.465 25 L HA -0.021 4.319 4.340 -0.001 0.000 0.224 25 L C 2.762 179.738 176.870 0.175 0.000 1.145 25 L CA 1.646 56.476 54.840 -0.016 0.000 0.834 25 L CB -0.576 41.343 42.059 -0.234 0.000 0.944 25 L HN 0.592 nan 8.230 nan 0.000 0.451 26 S N -1.671 114.125 115.700 0.161 0.000 2.527 26 S HA -0.036 4.434 4.470 -0.001 0.000 0.222 26 S C 1.808 176.507 174.600 0.165 0.000 0.985 26 S CA 0.063 58.379 58.200 0.194 0.000 0.921 26 S CB -0.195 63.083 63.200 0.130 0.000 0.772 26 S HN 0.437 nan 8.310 nan 0.000 0.529 27 R N 0.539 121.119 120.500 0.134 0.000 2.310 27 R HA 0.175 4.515 4.340 -0.001 0.000 0.202 27 R C 0.376 176.748 176.300 0.119 0.000 0.933 27 R CA -0.114 56.045 56.100 0.099 0.000 1.054 27 R CB -0.242 30.090 30.300 0.054 0.000 0.985 27 R HN 0.557 nan 8.270 nan 0.000 0.489 28 H N 2.201 121.345 119.070 0.124 0.000 3.001 28 H HA -0.002 4.553 4.556 -0.001 0.000 0.334 28 H C -1.514 173.877 175.328 0.104 0.000 1.034 28 H CA -0.960 55.174 56.048 0.144 0.000 1.420 28 H CB 1.370 31.295 29.762 0.272 0.000 1.405 28 H HN -0.116 nan 8.280 nan 0.000 0.593 29 P HA -0.077 nan 4.420 nan 0.000 0.216 29 P C 0.904 178.260 177.300 0.093 0.000 1.150 29 P CA 2.018 65.059 63.100 -0.099 0.000 0.837 29 P CB 0.322 31.898 31.700 -0.207 0.000 0.786 30 G N -2.928 106.063 108.800 0.319 0.000 2.799 30 G HA2 0.424 4.383 3.960 -0.001 0.000 0.201 30 G HA3 0.424 4.383 3.960 -0.001 0.000 0.201 30 G C 0.184 175.168 174.900 0.141 0.000 1.142 30 G CA 0.527 45.750 45.100 0.205 0.000 0.910 30 G HN 0.452 nan 8.290 nan 0.000 0.710 31 A N 0.296 123.218 122.820 0.170 0.000 2.304 31 A HA 0.811 5.130 4.320 -0.001 0.000 0.301 31 A C -0.702 176.704 177.584 -0.297 0.000 1.132 31 A CA -0.241 51.625 52.037 -0.286 0.000 0.819 31 A CB 1.266 19.853 19.000 -0.688 0.000 1.094 31 A HN 0.138 nan 8.150 nan 0.000 0.492 32 E N -0.158 119.728 120.200 -0.522 0.000 2.266 32 E HA 0.685 5.035 4.350 -0.001 0.000 0.268 32 E C -1.573 174.660 176.600 -0.612 0.000 0.879 32 E CA -0.096 56.112 56.400 -0.320 0.000 0.762 32 E CB 1.610 31.235 29.700 -0.126 0.000 1.199 32 E HN 0.496 nan 8.360 nan 0.000 0.422 33 F N 0.462 120.370 119.950 -0.070 0.000 2.593 33 F HA 0.638 5.165 4.527 0.001 0.000 0.320 33 F C 0.111 175.757 175.800 -0.256 0.000 1.060 33 F CA -0.852 57.016 58.000 -0.220 0.000 0.940 33 F CB 2.076 40.879 39.000 -0.328 0.000 1.268 33 F HN 0.363 nan 8.300 nan 0.000 0.475 34 S N 0.373 115.920 115.700 -0.255 0.000 2.570 34 S HA 0.819 5.289 4.470 -0.001 0.000 0.286 34 S C -1.462 172.709 174.600 -0.715 0.000 1.099 34 S CA -0.743 57.288 58.200 -0.281 0.000 0.913 34 S CB 1.572 64.736 63.200 -0.061 0.000 1.085 34 S HN 0.365 nan 8.310 nan 0.000 0.480 35 F N 1.186 120.912 119.950 -0.373 0.000 2.495 35 F HA 0.538 5.064 4.527 -0.001 0.000 0.327 35 F C 0.446 175.881 175.800 -0.609 0.000 1.103 35 F CA -0.511 57.283 58.000 -0.344 0.000 0.949 35 F CB 1.883 40.794 39.000 -0.149 0.000 1.142 35 F HN 0.598 nan 8.300 nan 0.000 0.457 36 H N 1.375 120.543 119.070 0.164 0.000 3.018 36 H HA 0.408 4.963 4.556 -0.001 0.000 0.334 36 H C -1.118 174.257 175.328 0.078 0.000 0.983 36 H CA -0.627 55.476 56.048 0.091 0.000 1.363 36 H CB 1.948 31.737 29.762 0.045 0.000 1.668 36 H HN 0.485 nan 8.280 nan 0.000 0.513 37 S N 1.460 117.243 115.700 0.138 0.000 2.638 37 S HA 0.514 4.983 4.470 -0.001 0.000 0.298 37 S C 0.276 174.914 174.600 0.063 0.000 1.111 37 S CA -0.622 57.628 58.200 0.083 0.000 1.027 37 S CB 2.600 65.824 63.200 0.040 0.000 1.064 37 S HN 0.661 nan 8.310 nan 0.000 0.525 38 T N 1.312 115.889 114.554 0.038 0.000 2.912 38 T HA 0.556 4.906 4.350 -0.001 0.000 0.299 38 T C -1.406 173.290 174.700 -0.006 0.000 1.052 38 T CA -0.839 61.275 62.100 0.023 0.000 0.996 38 T CB 0.708 69.596 68.868 0.034 0.000 1.070 38 T HN 0.566 nan 8.240 nan 0.000 0.465 39 R N 3.456 123.948 120.500 -0.014 0.000 2.589 39 R HA 0.663 5.003 4.340 -0.001 0.000 0.293 39 R C -0.483 175.794 176.300 -0.039 0.000 0.963 39 R CA -0.856 55.221 56.100 -0.039 0.000 0.905 39 R CB 1.998 32.273 30.300 -0.042 0.000 1.144 39 R HN 0.542 nan 8.270 nan 0.000 0.459 40 M N 2.445 122.008 119.600 -0.062 0.000 2.294 40 M HA 0.443 4.922 4.480 -0.001 0.000 0.335 40 M C -0.073 176.183 176.300 -0.073 0.000 1.079 40 M CA -0.847 54.422 55.300 -0.051 0.000 0.982 40 M CB 1.973 34.543 32.600 -0.049 0.000 1.651 40 M HN 0.188 nan 8.290 nan 0.000 0.437 41 R N 3.529 123.992 120.500 -0.060 0.000 2.370 41 R HA 0.421 4.760 4.340 -0.001 0.000 0.309 41 R C -0.659 175.578 176.300 -0.105 0.000 1.059 41 R CA 0.342 56.385 56.100 -0.095 0.000 0.981 41 R CB 0.655 30.928 30.300 -0.045 0.000 0.972 41 R HN 0.721 nan 8.270 nan 0.000 0.437 42 M N 2.549 122.034 119.600 -0.192 0.000 2.465 42 M HA 0.209 4.689 4.480 -0.001 0.000 0.284 42 M C -0.791 175.347 176.300 -0.269 0.000 1.212 42 M CA -0.364 54.849 55.300 -0.146 0.000 0.910 42 M CB 2.120 34.673 32.600 -0.078 0.000 1.725 42 M HN 0.691 nan 8.290 nan 0.000 0.477 43 H N 0.835 119.902 119.070 -0.005 0.000 2.602 43 H HA 0.156 4.711 4.556 -0.001 0.000 0.222 43 H C 0.067 175.396 175.328 0.003 0.000 0.886 43 H CA 0.588 56.635 56.048 -0.002 0.000 1.008 43 H CB 1.054 30.816 29.762 -0.001 0.000 1.380 43 H HN 0.659 nan 8.280 nan 0.000 0.417 44 T N 1.877 116.516 114.554 0.141 0.000 2.770 44 T HA 0.363 4.713 4.350 -0.001 0.000 0.283 44 T C -0.119 174.611 174.700 0.050 0.000 0.988 44 T CA -0.517 61.631 62.100 0.081 0.000 0.957 44 T CB 1.042 69.947 68.868 0.062 0.000 0.930 44 T HN -0.114 nan 8.240 nan 0.000 0.443 45 V N 6.426 126.368 119.914 0.046 0.000 2.302 45 V HA 0.360 4.480 4.120 -0.001 0.000 0.244 45 V C 0.727 176.826 176.094 0.008 0.000 1.160 45 V CA 0.026 62.342 62.300 0.027 0.000 1.127 45 V CB -1.247 30.615 31.823 0.066 0.000 1.253 45 V HN 1.024 nan 8.190 nan 0.000 0.496 46 S N 4.326 120.023 115.700 -0.004 0.000 2.627 46 S HA 0.638 5.107 4.470 -0.001 0.000 0.283 46 S C -2.355 172.232 174.600 -0.022 0.000 1.127 46 S CA -1.615 56.580 58.200 -0.009 0.000 0.863 46 S CB 2.419 65.623 63.200 0.007 0.000 1.121 46 S HN 0.227 nan 8.310 nan 0.000 0.479 47 P HA -0.017 nan 4.420 nan 0.000 0.219 47 P C 0.657 177.950 177.300 -0.011 0.000 1.146 47 P CA 1.222 64.308 63.100 -0.023 0.000 0.808 47 P CB 0.057 31.747 31.700 -0.017 0.000 0.779 48 E N -1.119 119.079 120.200 -0.003 0.000 2.170 48 E HA 0.019 4.368 4.350 -0.001 0.000 0.191 48 E C 2.237 178.841 176.600 0.007 0.000 0.981 48 E CA 1.101 57.503 56.400 0.004 0.000 0.830 48 E CB -1.168 28.537 29.700 0.009 0.000 0.775 48 E HN 0.172 nan 8.360 nan 0.000 0.470 49 G N 1.013 109.817 108.800 0.008 0.000 2.414 49 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.215 49 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.215 49 G C 1.323 176.223 174.900 -0.001 0.000 1.188 49 G CA 0.376 45.484 45.100 0.012 0.000 0.783 49 G HN 0.064 nan 8.290 nan 0.000 0.537 50 L N 1.678 122.892 121.223 -0.014 0.000 1.990 50 L HA -0.093 4.247 4.340 -0.001 0.000 0.213 50 L C 3.347 180.215 176.870 -0.004 0.000 1.072 50 L CA 1.829 56.657 54.840 -0.021 0.000 0.755 50 L CB -1.522 40.512 42.059 -0.042 0.000 0.889 50 L HN 0.324 nan 8.230 nan 0.000 0.432 51 A N -0.454 122.365 122.820 -0.001 0.000 1.859 51 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 51 A C 2.507 180.098 177.584 0.013 0.000 1.198 51 A CA 2.561 54.602 52.037 0.007 0.000 0.629 51 A CB -1.007 17.996 19.000 0.006 0.000 0.830 51 A HN 0.432 nan 8.150 nan 0.000 0.446 52 A N -0.950 121.878 122.820 0.012 0.000 1.902 52 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 52 A C 2.283 179.876 177.584 0.015 0.000 1.181 52 A CA 2.049 54.095 52.037 0.015 0.000 0.623 52 A CB -0.606 18.404 19.000 0.018 0.000 0.818 52 A HN 0.667 nan 8.150 nan 0.000 0.443 53 M N -0.101 119.504 119.600 0.008 0.000 2.255 53 M HA -0.285 4.195 4.480 -0.001 0.000 0.260 53 M C 1.814 178.132 176.300 0.030 0.000 1.069 53 M CA 2.491 57.792 55.300 0.003 0.000 1.089 53 M CB -0.504 32.085 32.600 -0.018 0.000 1.269 53 M HN 0.419 nan 8.290 nan 0.000 0.434 54 N N 0.701 119.429 118.700 0.047 0.000 2.184 54 N HA -0.160 4.580 4.740 -0.001 0.000 0.190 54 N C 1.560 177.113 175.510 0.070 0.000 1.011 54 N CA 1.753 54.856 53.050 0.088 0.000 0.867 54 N CB -0.633 37.897 38.487 0.072 0.000 0.993 54 N HN 0.575 nan 8.380 nan 0.000 0.433 55 A N 0.424 123.270 122.820 0.043 0.000 2.178 55 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 55 A C 1.898 179.504 177.584 0.037 0.000 1.157 55 A CA 1.002 53.059 52.037 0.033 0.000 0.689 55 A CB -0.287 18.727 19.000 0.023 0.000 0.787 55 A HN 0.382 nan 8.150 nan 0.000 0.465 56 Q N -1.360 118.466 119.800 0.045 0.000 2.360 56 Q HA 0.076 4.416 4.340 -0.001 0.000 0.202 56 Q C 1.925 177.962 176.000 0.061 0.000 0.915 56 Q CA 0.171 55.999 55.803 0.042 0.000 0.943 56 Q CB 0.093 28.847 28.738 0.028 0.000 1.064 56 Q HN 0.732 nan 8.270 nan 0.000 0.511 57 R N 1.708 122.263 120.500 0.091 0.000 2.096 57 R HA -0.226 4.114 4.340 -0.001 0.000 0.240 57 R C 2.065 178.415 176.300 0.083 0.000 1.139 57 R CA 2.001 58.181 56.100 0.133 0.000 0.952 57 R CB -0.027 30.349 30.300 0.127 0.000 0.854 57 R HN 0.230 nan 8.270 nan 0.000 0.436 58 E N 1.077 121.306 120.200 0.049 0.000 2.058 58 E HA -0.298 4.051 4.350 -0.001 0.000 0.194 58 E C 1.925 178.545 176.600 0.034 0.000 0.997 58 E CA 1.667 58.086 56.400 0.033 0.000 0.801 58 E CB -0.715 28.998 29.700 0.021 0.000 0.746 58 E HN 0.470 nan 8.360 nan 0.000 0.450 59 R N 0.412 120.933 120.500 0.035 0.000 2.081 59 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 59 R C 2.408 178.730 176.300 0.036 0.000 1.131 59 R CA 1.793 57.912 56.100 0.030 0.000 0.960 59 R CB -0.449 29.866 30.300 0.026 0.000 0.856 59 R HN 0.291 nan 8.270 nan 0.000 0.436 60 C N -0.195 119.135 119.300 0.050 0.000 2.446 60 C HA -0.028 4.432 4.460 -0.001 0.000 0.277 60 C C 2.686 177.714 174.990 0.062 0.000 1.275 60 C CA 0.418 59.469 59.018 0.055 0.000 1.727 60 C CB -0.614 27.168 27.740 0.070 0.000 2.010 60 C HN 0.364 nan 8.230 nan 0.000 0.486 61 V N 0.833 120.791 119.914 0.072 0.000 2.332 61 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 61 V C 2.349 178.467 176.094 0.040 0.000 1.055 61 V CA 1.935 64.273 62.300 0.063 0.000 1.038 61 V CB -0.607 31.248 31.823 0.052 0.000 0.651 61 V HN 0.544 nan 8.190 nan 0.000 0.450 62 L N -0.494 120.748 121.223 0.032 0.000 2.079 62 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 62 L C 2.572 179.454 176.870 0.020 0.000 1.081 62 L CA 1.775 56.627 54.840 0.021 0.000 0.752 62 L CB -0.459 41.611 42.059 0.018 0.000 0.896 62 L HN 0.403 nan 8.230 nan 0.000 0.433 63 E N -0.476 119.739 120.200 0.025 0.000 2.047 63 E HA -0.248 4.101 4.350 -0.001 0.000 0.191 63 E C 2.078 178.692 176.600 0.023 0.000 0.987 63 E CA 1.222 57.635 56.400 0.023 0.000 0.799 63 E CB -0.088 29.628 29.700 0.027 0.000 0.752 63 E HN 0.327 nan 8.360 nan 0.000 0.449 64 I N 0.834 121.424 120.570 0.032 0.000 2.546 64 I HA -0.093 4.076 4.170 -0.001 0.000 0.255 64 I C 1.995 178.120 176.117 0.013 0.000 1.163 64 I CA 0.746 62.067 61.300 0.034 0.000 1.457 64 I CB -0.087 37.948 38.000 0.057 0.000 1.092 64 I HN -0.026 nan 8.210 nan 0.000 0.434 65 A N -0.523 122.304 122.820 0.013 0.000 2.121 65 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 65 A C 1.818 179.393 177.584 -0.014 0.000 1.154 65 A CA 1.534 53.571 52.037 0.000 0.000 0.679 65 A CB -0.660 18.343 19.000 0.006 0.000 0.795 65 A HN 0.404 nan 8.150 nan 0.000 0.458 66 D N -0.148 120.244 120.400 -0.013 0.000 2.312 66 D HA 0.073 4.712 4.640 -0.001 0.000 0.211 66 D C 1.756 178.030 176.300 -0.042 0.000 0.964 66 D CA 1.132 55.121 54.000 -0.020 0.000 0.877 66 D CB -0.015 40.779 40.800 -0.009 0.000 0.924 66 D HN 0.446 nan 8.370 nan 0.000 0.515 67 A N 0.103 122.885 122.820 -0.063 0.000 2.275 67 A HA 0.488 4.807 4.320 -0.001 0.000 0.212 67 A C 1.141 178.636 177.584 -0.149 0.000 1.201 67 A CA 0.688 52.646 52.037 -0.132 0.000 0.843 67 A CB -0.093 18.794 19.000 -0.189 0.000 0.873 67 A HN 0.133 nan 8.150 nan 0.000 0.492 68 A N 0.297 123.065 122.820 -0.087 0.000 2.312 68 A HA -0.076 4.243 4.320 -0.001 0.000 0.286 68 A C -1.960 175.573 177.584 -0.086 0.000 1.425 68 A CA 0.592 52.587 52.037 -0.070 0.000 0.748 68 A CB -1.747 17.217 19.000 -0.061 0.000 1.126 68 A HN 0.456 nan 8.150 nan 0.000 0.368 69 P HA 0.321 nan 4.420 nan 0.000 0.281 69 P C 0.794 178.081 177.300 -0.022 0.000 1.249 69 P CA -0.407 62.661 63.100 -0.054 0.000 0.810 69 P CB 0.790 32.482 31.700 -0.014 0.000 1.008 70 E N -0.119 120.073 120.200 -0.015 0.000 2.072 70 E HA -0.015 4.334 4.350 -0.001 0.000 0.191 70 E C 0.253 176.860 176.600 0.011 0.000 0.985 70 E CA 1.171 57.567 56.400 -0.006 0.000 0.801 70 E CB 0.029 29.723 29.700 -0.010 0.000 0.750 70 E HN 0.291 nan 8.360 nan 0.000 0.452 71 V N 0.949 120.879 119.914 0.025 0.000 2.769 71 V HA 0.415 4.534 4.120 -0.001 0.000 0.312 71 V C -0.325 175.800 176.094 0.053 0.000 1.061 71 V CA -0.824 61.499 62.300 0.039 0.000 0.931 71 V CB 2.118 33.968 31.823 0.045 0.000 1.010 71 V HN 0.012 nan 8.190 nan 0.000 0.433 72 I N 3.892 124.500 120.570 0.063 0.000 2.378 72 I HA 0.422 4.592 4.170 -0.001 0.000 0.291 72 I C -0.919 175.260 176.117 0.103 0.000 0.992 72 I CA -0.635 60.716 61.300 0.085 0.000 1.154 72 I CB 1.826 39.878 38.000 0.086 0.000 1.315 72 I HN 0.441 nan 8.210 nan 0.000 0.448 73 L N 8.082 129.371 121.223 0.110 0.000 2.262 73 L HA 0.327 4.666 4.340 -0.001 0.000 0.288 73 L C -1.060 175.892 176.870 0.136 0.000 1.035 73 L CA -0.296 54.612 54.840 0.112 0.000 0.820 73 L CB 0.549 42.660 42.059 0.087 0.000 1.204 73 L HN 0.431 nan 8.230 nan 0.000 0.424 74 Y N 4.853 125.167 120.300 0.023 0.000 2.600 74 Y HA 0.460 5.009 4.550 -0.001 0.000 0.351 74 Y C 0.977 176.878 175.900 0.001 0.000 1.042 74 Y CA -0.009 58.100 58.100 0.014 0.000 1.333 74 Y CB 1.061 39.530 38.460 0.015 0.000 1.172 74 Y HN 0.786 nan 8.280 nan 0.000 0.517 75 A N 3.900 126.598 122.820 -0.204 0.000 2.251 75 A HA 0.075 4.395 4.320 -0.001 0.000 0.209 75 A C 0.506 177.977 177.584 -0.188 0.000 1.187 75 A CA -0.062 51.892 52.037 -0.138 0.000 0.823 75 A CB -0.935 18.004 19.000 -0.102 0.000 0.846 75 A HN 0.685 nan 8.150 nan 0.000 0.486 76 C N 1.364 120.446 119.300 -0.364 0.000 2.428 76 C HA 0.177 4.636 4.460 -0.001 0.000 0.362 76 C C 1.869 176.815 174.990 -0.072 0.000 1.114 76 C CA -0.525 58.342 59.018 -0.251 0.000 1.473 76 C CB -1.446 26.046 27.740 -0.414 0.000 2.003 76 C HN 0.627 nan 8.230 nan 0.000 0.526 77 L N 3.378 124.565 121.223 -0.059 0.000 2.068 77 L HA -0.006 4.334 4.340 -0.001 0.000 0.204 77 L C 2.186 178.989 176.870 -0.112 0.000 1.076 77 L CA 2.057 56.863 54.840 -0.056 0.000 0.753 77 L CB -0.588 41.455 42.059 -0.026 0.000 0.910 77 L HN 0.505 nan 8.230 nan 0.000 0.439 78 V N 0.316 120.152 119.914 -0.129 0.000 2.951 78 V HA 0.013 4.132 4.120 -0.001 0.000 0.255 78 V C 2.665 178.646 176.094 -0.189 0.000 1.088 78 V CA 1.091 63.238 62.300 -0.256 0.000 1.109 78 V CB 0.021 31.571 31.823 -0.454 0.000 0.724 78 V HN 0.518 nan 8.190 nan 0.000 0.471 79 A N -0.800 121.961 122.820 -0.100 0.000 2.066 79 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 79 A C 2.192 179.766 177.584 -0.016 0.000 1.157 79 A CA 1.668 53.680 52.037 -0.041 0.000 0.670 79 A CB -0.224 18.785 19.000 0.015 0.000 0.804 79 A HN 0.389 nan 8.150 nan 0.000 0.453 80 V N -0.472 119.420 119.914 -0.037 0.000 2.379 80 V HA -0.165 3.954 4.120 -0.001 0.000 0.243 80 V C 2.518 178.511 176.094 -0.169 0.000 1.035 80 V CA 1.813 64.083 62.300 -0.050 0.000 1.035 80 V CB -0.498 31.299 31.823 -0.043 0.000 0.673 80 V HN 0.544 nan 8.190 nan 0.000 0.457 81 M N -0.725 118.677 119.600 -0.330 0.000 2.349 81 M HA -0.070 4.410 4.480 -0.001 0.000 0.266 81 M C 2.269 178.479 176.300 -0.150 0.000 1.076 81 M CA 1.085 56.089 55.300 -0.494 0.000 1.126 81 M CB -0.325 31.935 32.600 -0.567 0.000 1.392 81 M HN 0.299 nan 8.290 nan 0.000 0.440 82 V N 0.699 120.534 119.914 -0.131 0.000 2.720 82 V HA -0.147 3.972 4.120 -0.001 0.000 0.256 82 V C 2.094 178.188 176.094 -0.001 0.000 1.082 82 V CA 2.127 64.385 62.300 -0.069 0.000 1.101 82 V CB -0.809 30.960 31.823 -0.091 0.000 0.693 82 V HN 0.569 nan 8.190 nan 0.000 0.479 83 G N -0.954 107.859 108.800 0.023 0.000 2.534 83 G HA2 0.339 4.298 3.960 -0.001 0.000 0.217 83 G HA3 0.339 4.298 3.960 -0.001 0.000 0.217 83 G C 0.946 175.922 174.900 0.126 0.000 1.128 83 G CA 0.714 45.852 45.100 0.064 0.000 0.784 83 G HN 1.342 nan 8.290 nan 0.000 0.542 84 G N -0.403 108.536 108.800 0.232 0.000 2.725 84 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.220 84 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.220 84 G C -2.637 172.391 174.900 0.213 0.000 1.357 84 G CA -0.569 44.696 45.100 0.275 0.000 0.866 84 G HN 0.250 nan 8.290 nan 0.000 0.548 85 P HA 0.245 nan 4.420 nan 0.000 0.255 85 P C 1.061 178.261 177.300 -0.166 0.000 1.141 85 P CA 2.595 65.533 63.100 -0.271 0.000 0.767 85 P CB -0.118 31.500 31.700 -0.137 0.000 0.726 86 G N 3.487 112.112 108.800 -0.292 0.000 2.203 86 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.263 86 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.263 86 G C 1.034 175.991 174.900 0.094 0.000 1.012 86 G CA 0.615 45.714 45.100 -0.003 0.000 0.749 86 G HN 0.539 nan 8.290 nan 0.000 0.512 87 E N 0.596 120.969 120.200 0.288 0.000 2.204 87 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 87 E C 2.203 178.875 176.600 0.119 0.000 0.989 87 E CA 1.685 58.202 56.400 0.194 0.000 0.824 87 E CB -0.352 29.476 29.700 0.213 0.000 0.756 87 E HN 0.823 nan 8.360 nan 0.000 0.477 88 H N -0.667 118.488 119.070 0.142 0.000 2.387 88 H HA -0.151 4.404 4.556 -0.001 0.000 0.299 88 H C 1.434 176.718 175.328 -0.073 0.000 1.090 88 H CA 1.710 57.746 56.048 -0.020 0.000 1.332 88 H CB -0.636 29.099 29.762 -0.045 0.000 1.386 88 H HN 0.335 nan 8.280 nan 0.000 0.516 89 H N 1.685 120.434 119.070 -0.535 0.000 2.319 89 H HA -0.064 4.491 4.556 -0.001 0.000 0.297 89 H C 2.444 177.694 175.328 -0.130 0.000 1.097 89 H CA 1.737 57.603 56.048 -0.304 0.000 1.285 89 H CB -0.054 29.527 29.762 -0.302 0.000 1.368 89 H HN 0.468 nan 8.280 nan 0.000 0.495 90 R N 0.050 120.559 120.500 0.015 0.000 2.153 90 R HA 0.013 4.352 4.340 -0.001 0.000 0.218 90 R C 2.484 178.761 176.300 -0.038 0.000 1.072 90 R CA 0.502 56.600 56.100 -0.002 0.000 0.990 90 R CB 0.059 30.360 30.300 0.002 0.000 0.889 90 R HN 0.045 nan 8.270 nan 0.000 0.452 91 V N 1.477 121.353 119.914 -0.065 0.000 2.283 91 V HA -0.189 3.931 4.120 -0.001 0.000 0.243 91 V C 1.950 177.948 176.094 -0.160 0.000 1.039 91 V CA 1.730 63.938 62.300 -0.154 0.000 1.016 91 V CB -0.318 31.363 31.823 -0.238 0.000 0.650 91 V HN 0.287 nan 8.190 nan 0.000 0.449 92 E N 0.129 120.272 120.200 -0.094 0.000 2.130 92 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 92 E C 2.355 178.939 176.600 -0.026 0.000 0.998 92 E CA 1.635 58.007 56.400 -0.045 0.000 0.806 92 E CB -0.238 29.482 29.700 0.033 0.000 0.738 92 E HN 0.591 nan 8.360 nan 0.000 0.459 93 S N 0.535 116.226 115.700 -0.016 0.000 2.357 93 S HA -0.097 4.373 4.470 -0.001 0.000 0.221 93 S C 2.185 176.770 174.600 -0.024 0.000 1.031 93 S CA 1.011 59.207 58.200 -0.007 0.000 0.982 93 S CB -0.125 63.075 63.200 -0.000 0.000 0.853 93 S HN 0.291 nan 8.310 nan 0.000 0.458 94 A N 1.191 123.986 122.820 -0.042 0.000 1.883 94 A HA -0.024 4.296 4.320 -0.001 0.000 0.217 94 A C 2.409 179.967 177.584 -0.043 0.000 1.186 94 A CA 2.021 54.031 52.037 -0.044 0.000 0.624 94 A CB -1.277 17.687 19.000 -0.059 0.000 0.822 94 A HN 0.500 nan 8.150 nan 0.000 0.444 95 V N -0.194 119.682 119.914 -0.064 0.000 2.261 95 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 95 V C 3.087 179.171 176.094 -0.016 0.000 1.047 95 V CA 2.018 64.291 62.300 -0.045 0.000 1.015 95 V CB -1.378 30.407 31.823 -0.063 0.000 0.642 95 V HN 0.643 nan 8.190 nan 0.000 0.446 96 A N -0.190 122.623 122.820 -0.011 0.000 1.892 96 A HA -0.336 3.983 4.320 -0.001 0.000 0.218 96 A C 2.188 179.771 177.584 -0.002 0.000 1.188 96 A CA 2.420 54.457 52.037 0.000 0.000 0.631 96 A CB -0.635 18.368 19.000 0.006 0.000 0.822 96 A HN 0.606 nan 8.150 nan 0.000 0.447 97 E N -0.537 119.659 120.200 -0.006 0.000 2.058 97 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 97 E C 2.233 178.831 176.600 -0.004 0.000 0.997 97 E CA 1.853 58.250 56.400 -0.006 0.000 0.801 97 E CB -0.253 29.441 29.700 -0.010 0.000 0.746 97 E HN 0.719 nan 8.360 nan 0.000 0.450 98 Q N -0.282 119.514 119.800 -0.005 0.000 2.084 98 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 98 Q C 2.272 178.273 176.000 0.002 0.000 0.978 98 Q CA 1.471 57.273 55.803 -0.002 0.000 0.844 98 Q CB -0.079 28.658 28.738 -0.001 0.000 0.898 98 Q HN 0.364 nan 8.270 nan 0.000 0.426 99 L N 0.013 121.238 121.223 0.003 0.000 2.083 99 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 99 L C 2.524 179.395 176.870 0.002 0.000 1.083 99 L CA 0.949 55.792 54.840 0.005 0.000 0.752 99 L CB -0.603 41.461 42.059 0.007 0.000 0.899 99 L HN 0.220 nan 8.230 nan 0.000 0.433 100 A N -0.845 121.975 122.820 0.001 0.000 2.076 100 A HA -0.251 4.068 4.320 -0.001 0.000 0.220 100 A C 2.420 180.004 177.584 -0.001 0.000 1.160 100 A CA 2.219 54.256 52.037 -0.000 0.000 0.653 100 A CB -0.859 18.141 19.000 -0.000 0.000 0.801 100 A HN 0.400 nan 8.150 nan 0.000 0.455 101 T N -1.241 113.312 114.554 -0.000 0.000 2.915 101 T HA 0.053 4.402 4.350 -0.001 0.000 0.269 101 T C 1.284 175.983 174.700 -0.001 0.000 1.071 101 T CA 1.782 63.881 62.100 -0.001 0.000 1.132 101 T CB -0.284 68.584 68.868 -0.000 0.000 0.878 101 T HN 0.481 nan 8.240 nan 0.000 0.479 102 G N -1.031 107.769 108.800 -0.000 0.000 3.993 102 G HA2 0.453 4.413 3.960 -0.001 0.000 0.294 102 G HA3 0.453 4.413 3.960 -0.001 0.000 0.294 102 G C 0.866 175.764 174.900 -0.002 0.000 1.043 102 G CA 0.205 45.304 45.100 -0.001 0.000 0.839 102 G HN 0.750 nan 8.290 nan 0.000 0.516 103 G N 0.396 109.194 108.800 -0.003 0.000 2.341 103 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.292 103 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.292 103 G C 0.543 175.440 174.900 -0.005 0.000 1.021 103 G CA 0.721 45.818 45.100 -0.004 0.000 0.905 103 G HN 0.982 nan 8.290 nan 0.000 0.508 104 S N -1.119 114.579 115.700 -0.004 0.000 2.580 104 S HA 0.489 4.958 4.470 -0.001 0.000 0.274 104 S C 1.139 175.738 174.600 -0.003 0.000 1.329 104 S CA -0.211 57.986 58.200 -0.005 0.000 1.036 104 S CB 0.965 64.164 63.200 -0.001 0.000 0.919 104 S HN 0.305 nan 8.310 nan 0.000 0.515 105 Q N 1.668 121.465 119.800 -0.006 0.000 2.219 105 Q HA 0.321 4.660 4.340 -0.001 0.000 0.209 105 Q C 0.264 176.264 176.000 -0.001 0.000 0.854 105 Q CA -0.077 55.723 55.803 -0.004 0.000 0.960 105 Q CB 0.436 29.169 28.738 -0.009 0.000 1.116 105 Q HN 0.721 nan 8.270 nan 0.000 0.500 106 A N 1.239 124.061 122.820 0.002 0.000 2.488 106 A HA 0.274 4.593 4.320 -0.001 0.000 0.249 106 A C -0.093 177.501 177.584 0.017 0.000 1.083 106 A CA -0.299 51.743 52.037 0.009 0.000 0.768 106 A CB 0.096 19.103 19.000 0.013 0.000 1.017 106 A HN 0.163 nan 8.150 nan 0.000 0.496 107 L N 2.308 123.544 121.223 0.020 0.000 2.436 107 L HA 0.382 4.721 4.340 -0.001 0.000 0.265 107 L C 0.257 177.151 176.870 0.040 0.000 1.168 107 L CA 0.443 55.300 54.840 0.028 0.000 0.815 107 L CB 1.188 43.263 42.059 0.027 0.000 1.109 107 L HN 0.441 nan 8.230 nan 0.000 0.462 108 V N 3.179 123.121 119.914 0.046 0.000 2.604 108 V HA 0.729 4.849 4.120 -0.001 0.000 0.305 108 V C -0.088 176.047 176.094 0.068 0.000 1.043 108 V CA -0.898 61.437 62.300 0.057 0.000 0.888 108 V CB 1.854 33.705 31.823 0.046 0.000 0.995 108 V HN 0.610 nan 8.190 nan 0.000 0.429 109 R N 1.848 122.396 120.500 0.081 0.000 2.740 109 R HA 0.770 5.109 4.340 -0.001 0.000 0.273 109 R C -0.664 175.698 176.300 0.104 0.000 0.998 109 R CA -0.558 55.593 56.100 0.085 0.000 0.900 109 R CB 2.371 32.714 30.300 0.072 0.000 1.223 109 R HN 0.935 nan 8.270 nan 0.000 0.466 110 S N -1.222 114.533 115.700 0.092 0.000 2.634 110 S HA 0.381 4.851 4.470 -0.001 0.000 0.296 110 S C 0.563 175.190 174.600 0.045 0.000 1.104 110 S CA -0.635 57.633 58.200 0.115 0.000 0.920 110 S CB 1.971 65.257 63.200 0.144 0.000 1.111 110 S HN 0.370 nan 8.310 nan 0.000 0.493 111 S N 0.637 116.362 115.700 0.043 0.000 2.399 111 S HA -0.022 4.447 4.470 -0.001 0.000 0.231 111 S C 2.104 176.669 174.600 -0.059 0.000 1.022 111 S CA 1.230 59.426 58.200 -0.007 0.000 0.983 111 S CB -0.845 62.348 63.200 -0.012 0.000 0.803 111 S HN 0.884 nan 8.310 nan 0.000 0.480 112 A N 1.529 124.296 122.820 -0.088 0.000 1.873 112 A HA 0.136 4.456 4.320 -0.001 0.000 0.215 112 A C 2.341 179.723 177.584 -0.336 0.000 1.186 112 A CA 1.615 53.534 52.037 -0.196 0.000 0.616 112 A CB -1.467 17.393 19.000 -0.234 0.000 0.823 112 A HN 0.500 nan 8.150 nan 0.000 0.442 113 G N -0.250 108.286 108.800 -0.440 0.000 2.459 113 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.217 113 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.217 113 G C 1.775 176.567 174.900 -0.180 0.000 1.183 113 G CA 1.696 46.475 45.100 -0.534 0.000 0.776 113 G HN 0.854 nan 8.290 nan 0.000 0.552 114 A N 0.129 122.908 122.820 -0.069 0.000 1.978 114 A HA 0.029 4.348 4.320 -0.001 0.000 0.220 114 A C 2.369 179.950 177.584 -0.005 0.000 1.170 114 A CA 1.760 53.807 52.037 0.018 0.000 0.636 114 A CB -0.378 18.646 19.000 0.041 0.000 0.810 114 A HN 0.435 nan 8.150 nan 0.000 0.448 115 L N -0.254 120.931 121.223 -0.063 0.000 2.027 115 L HA -0.078 4.262 4.340 -0.001 0.000 0.206 115 L C 2.423 179.230 176.870 -0.105 0.000 1.074 115 L CA 1.743 56.528 54.840 -0.092 0.000 0.745 115 L CB -0.459 41.535 42.059 -0.110 0.000 0.898 115 L HN 0.157 nan 8.230 nan 0.000 0.433 116 V N -0.176 119.703 119.914 -0.059 0.000 2.282 116 V HA -0.351 3.768 4.120 -0.001 0.000 0.249 116 V C 2.572 178.740 176.094 0.124 0.000 1.057 116 V CA 2.168 64.518 62.300 0.084 0.000 1.032 116 V CB -0.756 31.162 31.823 0.158 0.000 0.645 116 V HN 0.583 nan 8.190 nan 0.000 0.447 117 E N 0.125 120.374 120.200 0.081 0.000 2.085 117 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 117 E C 2.269 178.870 176.600 0.001 0.000 0.994 117 E CA 1.417 57.888 56.400 0.118 0.000 0.801 117 E CB -0.404 29.412 29.700 0.193 0.000 0.743 117 E HN 0.617 nan 8.360 nan 0.000 0.453 118 G N 0.902 109.642 108.800 -0.100 0.000 2.394 118 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.214 118 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.214 118 G C 1.570 176.346 174.900 -0.207 0.000 1.176 118 G CA 0.496 45.414 45.100 -0.304 0.000 0.786 118 G HN 0.171 nan 8.290 nan 0.000 0.533 119 L N 0.039 121.183 121.223 -0.132 0.000 2.012 119 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 119 L C 3.202 180.136 176.870 0.105 0.000 1.073 119 L CA 1.257 56.043 54.840 -0.091 0.000 0.748 119 L CB -0.343 41.480 42.059 -0.393 0.000 0.891 119 L HN 0.147 nan 8.230 nan 0.000 0.431 120 R N -0.090 120.521 120.500 0.186 0.000 2.115 120 R HA -0.096 4.244 4.340 -0.001 0.000 0.230 120 R C 2.314 178.651 176.300 0.062 0.000 1.111 120 R CA 1.237 57.435 56.100 0.163 0.000 0.976 120 R CB -0.520 29.879 30.300 0.166 0.000 0.870 120 R HN 0.354 nan 8.270 nan 0.000 0.445 121 A N 0.916 123.722 122.820 -0.022 0.000 2.070 121 A HA -0.095 4.224 4.320 -0.001 0.000 0.220 121 A C 1.803 179.347 177.584 -0.066 0.000 1.159 121 A CA 1.000 52.990 52.037 -0.078 0.000 0.656 121 A CB -0.087 18.695 19.000 -0.362 0.000 0.800 121 A HN 0.078 nan 8.150 nan 0.000 0.453 122 L N -0.584 120.606 121.223 -0.056 0.000 2.567 122 L HA 0.107 4.447 4.340 -0.001 0.000 0.225 122 L C -0.183 176.697 176.870 0.017 0.000 1.119 122 L CA 0.706 55.529 54.840 -0.029 0.000 0.871 122 L CB -0.734 41.298 42.059 -0.044 0.000 1.036 122 L HN 0.434 nan 8.230 nan 0.000 0.459 123 D N -0.467 119.959 120.400 0.042 0.000 2.772 123 D HA -0.194 4.446 4.640 -0.001 0.000 0.233 123 D C 0.553 176.899 176.300 0.078 0.000 1.143 123 D CA 0.919 54.953 54.000 0.058 0.000 0.700 123 D CB -1.335 39.489 40.800 0.039 0.000 1.076 123 D HN 0.335 nan 8.370 nan 0.000 0.430 124 A N 0.057 122.949 122.820 0.120 0.000 2.362 124 A HA 0.400 4.719 4.320 -0.001 0.000 0.276 124 A C 1.219 178.956 177.584 0.254 0.000 1.153 124 A CA 0.020 52.146 52.037 0.149 0.000 0.813 124 A CB 1.377 20.436 19.000 0.098 0.000 1.081 124 A HN 0.115 nan 8.150 nan 0.000 0.507 125 Q N 2.249 122.155 119.800 0.176 0.000 2.581 125 Q HA 0.143 4.483 4.340 -0.001 0.000 0.222 125 Q C 0.291 176.406 176.000 0.192 0.000 0.904 125 Q CA 0.995 56.902 55.803 0.173 0.000 0.923 125 Q CB 0.259 29.041 28.738 0.072 0.000 1.117 125 Q HN 0.743 nan 8.270 nan 0.000 0.618 126 R N 0.509 121.081 120.500 0.120 0.000 2.254 126 R HA 0.551 4.891 4.340 -0.001 0.000 0.318 126 R C -1.135 175.212 176.300 0.077 0.000 1.031 126 R CA -0.366 55.791 56.100 0.094 0.000 0.905 126 R CB 1.634 31.969 30.300 0.058 0.000 1.050 126 R HN 0.005 nan 8.270 nan 0.000 0.456 127 V N 1.628 121.586 119.914 0.073 0.000 2.789 127 V HA 0.669 4.788 4.120 -0.001 0.000 0.311 127 V C -0.418 175.691 176.094 0.025 0.000 1.073 127 V CA -0.992 61.320 62.300 0.019 0.000 0.921 127 V CB 1.982 33.777 31.823 -0.046 0.000 1.009 127 V HN 0.911 nan 8.190 nan 0.000 0.426 128 A N 5.123 127.942 122.820 -0.002 0.000 2.355 128 A HA 1.000 5.319 4.320 -0.001 0.000 0.324 128 A C -1.048 176.540 177.584 0.007 0.000 1.117 128 A CA -0.560 51.486 52.037 0.015 0.000 0.785 128 A CB 1.530 20.510 19.000 -0.032 0.000 1.254 128 A HN 1.019 nan 8.150 nan 0.000 0.453 129 L N 0.057 121.318 121.223 0.064 0.000 2.393 129 L HA 0.862 5.202 4.340 -0.001 0.000 0.260 129 L C -1.065 175.848 176.870 0.072 0.000 1.002 129 L CA -0.977 53.888 54.840 0.042 0.000 0.818 129 L CB 0.498 42.568 42.059 0.018 0.000 1.369 129 L HN 0.330 nan 8.230 nan 0.000 0.412 130 V N 1.460 121.385 119.914 0.018 0.000 2.483 130 V HA 0.831 4.951 4.120 -0.001 0.000 0.295 130 V C 0.376 176.444 176.094 -0.044 0.000 1.035 130 V CA 0.056 62.362 62.300 0.011 0.000 0.896 130 V CB 1.752 33.568 31.823 -0.012 0.000 0.986 130 V HN 1.132 nan 8.190 nan 0.000 0.447 131 T N 1.956 116.469 114.554 -0.068 0.000 2.894 131 T HA 0.532 4.881 4.350 -0.001 0.000 0.309 131 T C -2.594 171.938 174.700 -0.280 0.000 1.208 131 T CA -1.632 60.304 62.100 -0.273 0.000 1.016 131 T CB 2.713 71.400 68.868 -0.301 0.000 1.192 131 T HN 0.424 nan 8.240 nan 0.000 0.491 132 P HA 0.174 nan 4.420 nan 0.000 0.261 132 P C -0.246 176.961 177.300 -0.155 0.000 1.268 132 P CA -0.172 62.781 63.100 -0.244 0.000 0.833 132 P CB -0.181 31.389 31.700 -0.218 0.000 1.231 133 Y N 0.251 120.564 120.300 0.022 0.000 2.511 133 Y HA 0.099 4.648 4.550 -0.001 0.000 0.347 133 Y C 1.836 177.762 175.900 0.044 0.000 1.257 133 Y CA -0.760 57.349 58.100 0.016 0.000 1.469 133 Y CB -0.495 37.956 38.460 -0.014 0.000 1.353 133 Y HN -0.143 nan 8.280 nan 0.000 0.617 134 M N 1.471 121.200 119.600 0.215 0.000 2.252 134 M HA 0.004 4.484 4.480 -0.001 0.000 0.321 134 M C 1.436 177.836 176.300 0.166 0.000 1.070 134 M CA 0.448 55.836 55.300 0.147 0.000 1.143 134 M CB 0.048 32.706 32.600 0.098 0.000 1.498 134 M HN 0.722 nan 8.290 nan 0.000 0.445 135 R N 1.804 122.408 120.500 0.172 0.000 2.096 135 R HA -0.177 4.162 4.340 -0.001 0.000 0.240 135 R C -0.700 175.676 176.300 0.125 0.000 1.139 135 R CA 1.664 57.899 56.100 0.224 0.000 0.952 135 R CB -1.531 28.911 30.300 0.237 0.000 0.854 135 R HN 0.561 nan 8.270 nan 0.000 0.436 136 P HA -0.146 nan 4.420 nan 0.000 0.216 136 P C 1.231 178.521 177.300 -0.017 0.000 1.150 136 P CA 1.211 64.332 63.100 0.035 0.000 0.837 136 P CB -0.011 31.707 31.700 0.029 0.000 0.786 137 L N -1.005 120.203 121.223 -0.025 0.000 2.027 137 L HA -0.133 4.207 4.340 -0.001 0.000 0.206 137 L C 2.492 179.281 176.870 -0.134 0.000 1.074 137 L CA 1.495 56.268 54.840 -0.111 0.000 0.745 137 L CB -1.222 40.747 42.059 -0.150 0.000 0.898 137 L HN -0.054 nan 8.230 nan 0.000 0.433 138 A N -0.042 122.760 122.820 -0.030 0.000 1.958 138 A HA -0.287 4.033 4.320 -0.001 0.000 0.221 138 A C 2.109 179.392 177.584 -0.502 0.000 1.178 138 A CA 2.097 54.027 52.037 -0.179 0.000 0.642 138 A CB -0.524 18.389 19.000 -0.144 0.000 0.816 138 A HN 0.485 nan 8.150 nan 0.000 0.453 139 E N -0.733 119.260 120.200 -0.345 0.000 2.152 139 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 139 E C 2.042 178.525 176.600 -0.195 0.000 0.983 139 E CA 1.095 57.315 56.400 -0.299 0.000 0.818 139 E CB -0.052 29.607 29.700 -0.068 0.000 0.758 139 E HN 0.618 nan 8.360 nan 0.000 0.467 140 K N 0.139 120.451 120.400 -0.145 0.000 2.103 140 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 140 K C 2.060 178.615 176.600 -0.076 0.000 1.052 140 K CA 0.789 57.024 56.287 -0.086 0.000 0.945 140 K CB 0.079 32.529 32.500 -0.083 0.000 0.722 140 K HN -0.029 nan 8.250 nan 0.000 0.443 141 V N 0.966 120.791 119.914 -0.148 0.000 2.392 141 V HA -0.233 3.887 4.120 -0.001 0.000 0.249 141 V C 2.171 178.225 176.094 -0.067 0.000 1.059 141 V CA 1.503 63.738 62.300 -0.109 0.000 1.051 141 V CB -0.314 31.455 31.823 -0.091 0.000 0.658 141 V HN 0.099 nan 8.190 nan 0.000 0.455 142 V N -0.045 119.758 119.914 -0.185 0.000 2.323 142 V HA -0.167 3.953 4.120 -0.001 0.000 0.244 142 V C 2.698 178.773 176.094 -0.031 0.000 1.041 142 V CA 1.732 63.925 62.300 -0.178 0.000 1.025 142 V CB -0.962 30.628 31.823 -0.389 0.000 0.656 142 V HN 0.543 nan 8.190 nan 0.000 0.451 143 A N -0.879 121.929 122.820 -0.021 0.000 1.917 143 A HA -0.328 3.992 4.320 -0.001 0.000 0.219 143 A C 2.161 179.785 177.584 0.067 0.000 1.182 143 A CA 2.449 54.501 52.037 0.025 0.000 0.633 143 A CB -0.890 18.123 19.000 0.021 0.000 0.819 143 A HN 0.651 nan 8.150 nan 0.000 0.448 144 Y N -0.590 119.704 120.300 -0.011 0.000 2.200 144 Y HA -0.137 4.412 4.550 -0.001 0.000 0.290 144 Y C 2.042 177.986 175.900 0.074 0.000 1.137 144 Y CA 1.578 59.694 58.100 0.026 0.000 1.163 144 Y CB -0.103 38.361 38.460 0.007 0.000 0.988 144 Y HN 0.226 nan 8.280 nan 0.000 0.518 145 L N 0.582 121.967 121.223 0.270 0.000 2.093 145 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 145 L C 2.153 179.192 176.870 0.282 0.000 1.085 145 L CA 1.734 56.750 54.840 0.293 0.000 0.755 145 L CB -0.981 41.179 42.059 0.169 0.000 0.904 145 L HN 0.284 nan 8.230 nan 0.000 0.435 146 E N -0.984 119.305 120.200 0.148 0.000 2.150 146 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 146 E C 2.171 178.783 176.600 0.020 0.000 0.985 146 E CA 0.892 57.348 56.400 0.093 0.000 0.814 146 E CB -0.143 29.595 29.700 0.063 0.000 0.752 146 E HN 0.485 nan 8.360 nan 0.000 0.466 147 A N 1.223 124.030 122.820 -0.021 0.000 2.125 147 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 147 A C 1.629 179.164 177.584 -0.082 0.000 1.156 147 A CA 1.049 53.035 52.037 -0.085 0.000 0.671 147 A CB -0.051 18.843 19.000 -0.177 0.000 0.794 147 A HN 0.041 nan 8.150 nan 0.000 0.459 148 E N -1.415 118.771 120.200 -0.023 0.000 2.465 148 E HA 0.228 4.578 4.350 -0.001 0.000 0.191 148 E C 1.184 177.572 176.600 -0.353 0.000 1.053 148 E CA 0.632 57.005 56.400 -0.045 0.000 0.869 148 E CB 0.095 29.934 29.700 0.233 0.000 0.977 148 E HN 0.749 nan 8.360 nan 0.000 0.483 149 G N 0.947 109.584 108.800 -0.272 0.000 2.176 149 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.232 149 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.232 149 G C 0.111 174.791 174.900 -0.367 0.000 0.986 149 G CA -0.249 44.648 45.100 -0.338 0.000 0.643 149 G HN 0.194 nan 8.290 nan 0.000 0.522 150 F N 1.651 121.609 119.950 0.013 0.000 2.382 150 F HA 0.576 5.102 4.527 -0.001 0.000 0.331 150 F C 1.064 176.875 175.800 0.019 0.000 1.121 150 F CA 0.057 58.067 58.000 0.016 0.000 1.183 150 F CB 1.091 40.103 39.000 0.020 0.000 1.207 150 F HN -0.086 nan 8.300 nan 0.000 0.555 151 T N 4.106 118.786 114.554 0.209 0.000 2.749 151 T HA 0.385 4.734 4.350 -0.001 0.000 0.287 151 T C -0.073 174.713 174.700 0.143 0.000 0.970 151 T CA -0.500 61.683 62.100 0.139 0.000 0.980 151 T CB 0.448 69.372 68.868 0.093 0.000 0.924 151 T HN 0.174 nan 8.240 nan 0.000 0.456 152 I N 4.357 125.008 120.570 0.135 0.000 2.294 152 I HA 0.117 4.287 4.170 -0.001 0.000 0.295 152 I C 1.783 177.996 176.117 0.159 0.000 1.098 152 I CA -0.116 61.270 61.300 0.142 0.000 1.277 152 I CB -0.203 37.879 38.000 0.136 0.000 1.434 152 I HN 0.741 nan 8.210 nan 0.000 0.498 153 S N 3.835 119.605 115.700 0.117 0.000 2.345 153 S HA -0.030 4.440 4.470 -0.001 0.000 0.219 153 S C 0.601 175.255 174.600 0.089 0.000 1.031 153 S CA 0.547 58.798 58.200 0.085 0.000 0.984 153 S CB 0.178 63.405 63.200 0.045 0.000 0.874 153 S HN 0.636 nan 8.310 nan 0.000 0.451 154 D N -0.265 120.195 120.400 0.100 0.000 2.857 154 D HA 0.492 5.131 4.640 -0.001 0.000 0.227 154 D C -1.342 175.059 176.300 0.168 0.000 1.192 154 D CA -0.715 53.309 54.000 0.040 0.000 0.857 154 D CB 1.908 42.680 40.800 -0.046 0.000 1.645 154 D HN 0.508 nan 8.370 nan 0.000 0.482 155 W N 1.778 123.065 121.300 -0.022 0.000 3.047 155 W HA 0.707 5.366 4.660 -0.001 0.000 0.341 155 W C -1.201 175.303 176.519 -0.024 0.000 1.225 155 W CA -0.800 56.530 57.345 -0.024 0.000 1.150 155 W CB 0.943 30.400 29.460 -0.004 0.000 1.470 155 W HN 0.122 nan 8.180 nan 0.000 0.578 156 R N 1.070 121.746 120.500 0.293 0.000 2.621 156 R HA 0.631 4.970 4.340 -0.001 0.000 0.284 156 R C -1.181 175.296 176.300 0.295 0.000 0.998 156 R CA -0.792 55.377 56.100 0.115 0.000 0.895 156 R CB 1.993 32.302 30.300 0.016 0.000 1.195 156 R HN 0.642 nan 8.270 nan 0.000 0.450 157 A N 3.921 126.903 122.820 0.269 0.000 2.323 157 A HA 0.384 4.704 4.320 -0.001 0.000 0.305 157 A C 0.872 178.520 177.584 0.108 0.000 1.275 157 A CA -0.564 51.620 52.037 0.246 0.000 0.804 157 A CB 0.402 19.658 19.000 0.426 0.000 1.152 157 A HN 0.734 nan 8.150 nan 0.000 0.487 158 L N 1.167 122.414 121.223 0.040 0.000 2.551 158 L HA 0.020 4.359 4.340 -0.001 0.000 0.228 158 L C 0.340 177.228 176.870 0.030 0.000 1.153 158 L CA 0.414 55.264 54.840 0.017 0.000 0.851 158 L CB -0.654 41.399 42.059 -0.011 0.000 0.959 158 L HN 0.852 nan 8.230 nan 0.000 0.451 159 E N -0.053 120.180 120.200 0.055 0.000 2.246 159 E HA -0.170 4.179 4.350 -0.001 0.000 0.211 159 E C -0.832 175.797 176.600 0.048 0.000 1.278 159 E CA -0.108 56.333 56.400 0.069 0.000 0.694 159 E CB -1.228 28.511 29.700 0.065 0.000 1.166 159 E HN 0.154 nan 8.360 nan 0.000 0.370 160 V N 0.698 120.638 119.914 0.043 0.000 2.305 160 V HA 0.390 4.509 4.120 -0.001 0.000 0.275 160 V C 0.945 177.070 176.094 0.051 0.000 1.020 160 V CA 0.452 62.772 62.300 0.032 0.000 0.811 160 V CB 1.278 33.107 31.823 0.010 0.000 1.031 160 V HN 0.501 nan 8.190 nan 0.000 0.439 161 A N 3.174 126.027 122.820 0.054 0.000 2.021 161 A HA 0.029 4.348 4.320 -0.001 0.000 0.216 161 A C 1.028 178.647 177.584 0.059 0.000 1.163 161 A CA 0.586 52.661 52.037 0.064 0.000 0.676 161 A CB -0.151 18.881 19.000 0.053 0.000 0.818 161 A HN 0.790 nan 8.150 nan 0.000 0.453 162 D N -0.791 119.638 120.400 0.047 0.000 2.343 162 D HA 0.135 4.775 4.640 -0.001 0.000 0.255 162 D C 0.902 177.232 176.300 0.051 0.000 1.187 162 D CA -0.063 53.967 54.000 0.050 0.000 0.875 162 D CB 0.507 41.330 40.800 0.038 0.000 1.136 162 D HN 0.138 nan 8.370 nan 0.000 0.469 163 N N 2.183 120.919 118.700 0.061 0.000 2.104 163 N HA -0.169 4.570 4.740 -0.001 0.000 0.190 163 N C 1.301 176.828 175.510 0.029 0.000 1.024 163 N CA 1.513 54.588 53.050 0.042 0.000 0.853 163 N CB 0.040 38.542 38.487 0.026 0.000 1.008 163 N HN 0.454 nan 8.380 nan 0.000 0.424 164 T N -0.058 114.522 114.554 0.043 0.000 2.720 164 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 164 T C 1.613 176.323 174.700 0.017 0.000 1.037 164 T CA 1.455 63.574 62.100 0.032 0.000 1.144 164 T CB -0.314 68.584 68.868 0.050 0.000 0.864 164 T HN 0.434 nan 8.240 nan 0.000 0.444 165 E N 0.349 120.561 120.200 0.019 0.000 2.150 165 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 165 E C 2.165 178.766 176.600 0.002 0.000 0.985 165 E CA 0.689 57.095 56.400 0.010 0.000 0.814 165 E CB -0.046 29.662 29.700 0.013 0.000 0.752 165 E HN 0.258 nan 8.360 nan 0.000 0.466 166 V N 0.716 120.632 119.914 0.003 0.000 2.332 166 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 166 V C 2.381 178.463 176.094 -0.020 0.000 1.055 166 V CA 1.880 64.173 62.300 -0.011 0.000 1.038 166 V CB -0.882 30.938 31.823 -0.005 0.000 0.651 166 V HN 0.514 nan 8.190 nan 0.000 0.450 167 G N -1.872 106.919 108.800 -0.015 0.000 2.535 167 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 167 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 167 G C 1.224 176.111 174.900 -0.021 0.000 1.122 167 G CA 1.182 46.269 45.100 -0.021 0.000 0.769 167 G HN 0.592 nan 8.290 nan 0.000 0.549 168 C N 0.471 119.761 119.300 -0.016 0.000 3.104 168 C HA 0.443 4.902 4.460 -0.001 0.000 0.284 168 C C 0.948 175.928 174.990 -0.016 0.000 1.326 168 C CA -1.277 57.732 59.018 -0.015 0.000 1.725 168 C CB -0.935 26.799 27.740 -0.009 0.000 2.156 168 C HN 0.295 nan 8.230 nan 0.000 0.638 169 I N 4.012 124.570 120.570 -0.020 0.000 2.587 169 I HA 0.106 4.276 4.170 -0.001 0.000 0.284 169 I C -1.899 174.206 176.117 -0.020 0.000 1.134 169 I CA -0.881 60.407 61.300 -0.021 0.000 1.410 169 I CB 0.437 38.419 38.000 -0.029 0.000 1.392 169 I HN 0.024 nan 8.210 nan 0.000 0.545 170 P HA 0.064 nan 4.420 nan 0.000 0.272 170 P C 0.882 178.174 177.300 -0.013 0.000 1.223 170 P CA -0.228 62.863 63.100 -0.014 0.000 0.784 170 P CB 0.719 32.413 31.700 -0.011 0.000 0.923 171 G N 1.027 109.819 108.800 -0.013 0.000 2.408 171 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 171 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 171 G C 1.379 176.277 174.900 -0.004 0.000 1.150 171 G CA 0.532 45.625 45.100 -0.011 0.000 0.776 171 G HN 0.501 nan 8.290 nan 0.000 0.542 172 E N 0.545 120.742 120.200 -0.005 0.000 2.153 172 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 172 E C 2.368 178.970 176.600 0.004 0.000 0.988 172 E CA 1.363 57.763 56.400 -0.000 0.000 0.811 172 E CB -0.414 29.284 29.700 -0.004 0.000 0.746 172 E HN 0.620 nan 8.360 nan 0.000 0.466 173 Q N -0.436 119.364 119.800 -0.001 0.000 2.084 173 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 173 Q C 2.057 178.058 176.000 0.002 0.000 0.978 173 Q CA 1.677 57.479 55.803 -0.002 0.000 0.844 173 Q CB 0.093 28.826 28.738 -0.007 0.000 0.898 173 Q HN 0.267 nan 8.270 nan 0.000 0.426 174 V N 0.593 120.508 119.914 0.001 0.000 2.379 174 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 174 V C 2.416 178.530 176.094 0.033 0.000 1.044 174 V CA 1.270 63.573 62.300 0.005 0.000 1.036 174 V CB -0.376 31.445 31.823 -0.004 0.000 0.664 174 V HN 0.460 nan 8.190 nan 0.000 0.453 175 M N -0.162 119.463 119.600 0.041 0.000 2.086 175 M HA -0.123 4.357 4.480 -0.001 0.000 0.261 175 M C 2.455 178.813 176.300 0.097 0.000 1.067 175 M CA 2.184 57.534 55.300 0.082 0.000 1.116 175 M CB -1.407 31.221 32.600 0.048 0.000 1.348 175 M HN 0.399 nan 8.290 nan 0.000 0.407 176 A N 0.202 123.054 122.820 0.053 0.000 1.917 176 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 176 A C 2.406 180.009 177.584 0.032 0.000 1.182 176 A CA 2.412 54.474 52.037 0.042 0.000 0.633 176 A CB -0.961 18.050 19.000 0.019 0.000 0.819 176 A HN 0.505 nan 8.150 nan 0.000 0.448 177 A N -0.295 122.536 122.820 0.018 0.000 1.898 177 A HA 0.191 4.510 4.320 -0.001 0.000 0.216 177 A C 2.527 180.102 177.584 -0.015 0.000 1.181 177 A CA 2.051 54.085 52.037 -0.004 0.000 0.620 177 A CB -1.079 17.916 19.000 -0.007 0.000 0.819 177 A HN 1.133 nan 8.150 nan 0.000 0.442 178 A N -0.032 122.795 122.820 0.012 0.000 1.940 178 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 178 A C 2.221 179.745 177.584 -0.100 0.000 1.176 178 A CA 1.619 53.634 52.037 -0.038 0.000 0.631 178 A CB -0.472 18.600 19.000 0.120 0.000 0.814 178 A HN 0.567 nan 8.150 nan 0.000 0.446 179 R N 0.094 120.647 120.500 0.089 0.000 2.189 179 R HA -0.049 4.290 4.340 -0.001 0.000 0.218 179 R C 2.223 178.524 176.300 0.002 0.000 1.074 179 R CA 1.204 57.375 56.100 0.118 0.000 0.991 179 R CB -0.301 30.114 30.300 0.192 0.000 0.883 179 R HN 0.694 nan 8.270 nan 0.000 0.457 180 S N 0.280 115.965 115.700 -0.026 0.000 2.561 180 S HA 0.046 4.516 4.470 -0.001 0.000 0.225 180 S C 0.900 175.452 174.600 -0.081 0.000 0.977 180 S CA 0.100 58.273 58.200 -0.045 0.000 0.926 180 S CB -0.133 63.041 63.200 -0.044 0.000 0.769 180 S HN 0.096 nan 8.310 nan 0.000 0.533 181 L N 1.855 123.005 121.223 -0.122 0.000 2.399 181 L HA 0.425 4.764 4.340 -0.001 0.000 0.266 181 L C -0.045 176.742 176.870 -0.139 0.000 1.114 181 L CA -0.642 54.111 54.840 -0.144 0.000 0.804 181 L CB 0.682 42.626 42.059 -0.191 0.000 1.146 181 L HN 0.122 nan 8.230 nan 0.000 0.451 182 D N 2.476 122.811 120.400 -0.108 0.000 2.359 182 D HA 0.264 4.904 4.640 -0.001 0.000 0.230 182 D C 0.163 176.409 176.300 -0.090 0.000 1.118 182 D CA -0.012 53.937 54.000 -0.084 0.000 0.844 182 D CB 0.920 41.685 40.800 -0.057 0.000 1.059 182 D HN 0.327 nan 8.370 nan 0.000 0.493 183 L N 2.756 123.917 121.223 -0.103 0.000 2.808 183 L HA 0.071 4.411 4.340 -0.001 0.000 0.246 183 L C 1.988 178.831 176.870 -0.044 0.000 1.153 183 L CA -0.093 54.686 54.840 -0.102 0.000 0.956 183 L CB 0.118 42.062 42.059 -0.193 0.000 1.270 183 L HN 0.329 nan 8.230 nan 0.000 0.528 184 S N -0.304 115.379 115.700 -0.028 0.000 2.383 184 S HA -0.189 4.280 4.470 -0.001 0.000 0.229 184 S C 1.457 176.056 174.600 -0.001 0.000 1.030 184 S CA 1.140 59.336 58.200 -0.007 0.000 1.002 184 S CB -0.096 63.101 63.200 -0.005 0.000 0.829 184 S HN 0.296 nan 8.310 nan 0.000 0.467 185 E N 0.617 120.814 120.200 -0.004 0.000 2.585 185 E HA 0.405 4.754 4.350 -0.001 0.000 0.206 185 E C -1.230 175.376 176.600 0.009 0.000 1.007 185 E CA -0.240 56.164 56.400 0.005 0.000 1.028 185 E CB 0.634 30.339 29.700 0.008 0.000 1.087 185 E HN 0.294 nan 8.360 nan 0.000 0.455 186 V N 1.184 121.099 119.914 0.002 0.000 2.459 186 V HA 0.176 4.296 4.120 -0.001 0.000 0.295 186 V C 0.601 176.702 176.094 0.010 0.000 1.029 186 V CA -0.633 61.669 62.300 0.003 0.000 0.874 186 V CB 1.920 33.730 31.823 -0.022 0.000 0.985 186 V HN 0.144 nan 8.190 nan 0.000 0.438 187 D N 2.806 123.219 120.400 0.022 0.000 2.162 187 D HA 0.189 4.828 4.640 -0.001 0.000 0.203 187 D C 0.604 176.911 176.300 0.013 0.000 0.967 187 D CA 1.290 55.305 54.000 0.026 0.000 0.840 187 D CB 0.582 41.410 40.800 0.046 0.000 0.972 187 D HN 0.656 nan 8.370 nan 0.000 0.482 188 A N 0.201 123.020 122.820 -0.002 0.000 2.549 188 A HA 0.539 4.859 4.320 -0.001 0.000 0.297 188 A C -1.546 176.016 177.584 -0.036 0.000 1.061 188 A CA -0.589 51.436 52.037 -0.020 0.000 0.690 188 A CB 1.670 20.645 19.000 -0.043 0.000 1.287 188 A HN 0.107 nan 8.150 nan 0.000 0.402 189 L N 3.121 124.326 121.223 -0.029 0.000 2.280 189 L HA 0.525 4.864 4.340 -0.001 0.000 0.287 189 L C -1.018 175.832 176.870 -0.034 0.000 1.023 189 L CA -0.587 54.228 54.840 -0.041 0.000 0.819 189 L CB 1.332 43.366 42.059 -0.041 0.000 1.212 189 L HN 0.499 nan 8.230 nan 0.000 0.420 190 V N 7.368 127.251 119.914 -0.052 0.000 2.313 190 V HA 0.074 4.193 4.120 -0.001 0.000 0.252 190 V C 1.269 177.342 176.094 -0.034 0.000 1.112 190 V CA 0.095 62.363 62.300 -0.054 0.000 0.984 190 V CB 0.936 32.712 31.823 -0.078 0.000 1.157 190 V HN 0.774 nan 8.190 nan 0.000 0.493 191 I N 2.851 123.412 120.570 -0.015 0.000 3.111 191 I HA 0.040 4.210 4.170 -0.001 0.000 0.272 191 I C 1.049 177.153 176.117 -0.022 0.000 1.268 191 I CA 0.897 62.197 61.300 0.000 0.000 1.467 191 I CB 0.502 38.525 38.000 0.038 0.000 1.087 191 I HN 0.595 nan 8.210 nan 0.000 0.467 192 S N -1.059 114.617 115.700 -0.039 0.000 2.775 192 S HA 0.183 4.652 4.470 -0.001 0.000 0.277 192 S C 0.092 174.651 174.600 -0.068 0.000 1.156 192 S CA -0.752 57.410 58.200 -0.063 0.000 1.081 192 S CB 1.103 64.269 63.200 -0.057 0.000 1.054 192 S HN 0.260 nan 8.310 nan 0.000 0.482 193 C N 4.201 123.448 119.300 -0.089 0.000 2.697 193 C HA 0.468 4.928 4.460 -0.001 0.000 0.267 193 C C 0.968 175.952 174.990 -0.010 0.000 1.278 193 C CA -0.155 58.833 59.018 -0.050 0.000 1.708 193 C CB -2.129 25.594 27.740 -0.027 0.000 1.860 193 C HN 0.838 nan 8.230 nan 0.000 0.589 194 C N 0.338 119.590 119.300 -0.079 0.000 2.417 194 C HA 0.555 5.015 4.460 -0.001 0.000 0.324 194 C C 1.846 176.823 174.990 -0.021 0.000 1.240 194 C CA -0.258 58.749 59.018 -0.019 0.000 1.632 194 C CB 0.534 28.151 27.740 -0.203 0.000 2.241 194 C HN 0.496 nan 8.230 nan 0.000 0.499 195 V N 3.180 123.098 119.914 0.007 0.000 2.343 195 V HA -0.147 3.972 4.120 -0.001 0.000 0.247 195 V C 2.217 178.290 176.094 -0.035 0.000 1.051 195 V CA 2.403 64.688 62.300 -0.024 0.000 1.036 195 V CB -1.346 30.457 31.823 -0.033 0.000 0.654 195 V HN 0.971 nan 8.190 nan 0.000 0.451 196 Q N 0.510 120.296 119.800 -0.023 0.000 2.079 196 Q HA -0.022 4.318 4.340 -0.001 0.000 0.200 196 Q C 1.400 177.374 176.000 -0.043 0.000 0.974 196 Q CA 1.287 57.071 55.803 -0.031 0.000 0.840 196 Q CB -0.321 28.409 28.738 -0.012 0.000 0.898 196 Q HN 0.755 nan 8.270 nan 0.000 0.430 197 M N 2.318 121.882 119.600 -0.059 0.000 2.227 197 M HA 0.219 4.698 4.480 -0.001 0.000 0.349 197 M C -2.166 174.100 176.300 -0.056 0.000 1.443 197 M CA -2.058 53.203 55.300 -0.066 0.000 1.110 197 M CB 0.742 33.282 32.600 -0.099 0.000 1.773 197 M HN -0.081 nan 8.290 nan 0.000 0.463 198 P HA 0.048 nan 4.420 nan 0.000 0.267 198 P C -0.690 176.587 177.300 -0.038 0.000 1.200 198 P CA 0.056 63.131 63.100 -0.042 0.000 0.772 198 P CB 0.792 32.471 31.700 -0.036 0.000 0.855 199 S N 0.614 116.293 115.700 -0.035 0.000 2.391 199 S HA 0.028 4.498 4.470 -0.001 0.000 0.275 199 S C 1.451 176.037 174.600 -0.023 0.000 1.032 199 S CA -0.347 57.838 58.200 -0.026 0.000 1.421 199 S CB -0.865 62.320 63.200 -0.025 0.000 1.176 199 S HN 0.240 nan 8.310 nan 0.000 0.615 200 L N 2.338 123.543 121.223 -0.030 0.000 2.011 200 L HA -0.058 4.281 4.340 -0.001 0.000 0.225 200 L C -1.119 175.738 176.870 -0.023 0.000 1.084 200 L CA 2.626 57.450 54.840 -0.028 0.000 0.791 200 L CB -1.294 40.743 42.059 -0.036 0.000 0.898 200 L HN 0.301 nan 8.230 nan 0.000 0.440 201 P HA -0.105 nan 4.420 nan 0.000 0.236 201 P C 1.395 178.682 177.300 -0.023 0.000 1.172 201 P CA 1.128 64.215 63.100 -0.023 0.000 0.759 201 P CB 0.045 31.731 31.700 -0.023 0.000 0.843 202 L N -2.493 118.718 121.223 -0.019 0.000 2.388 202 L HA 0.021 4.361 4.340 -0.001 0.000 0.209 202 L C 2.292 179.154 176.870 -0.013 0.000 1.061 202 L CA 0.265 55.095 54.840 -0.017 0.000 0.834 202 L CB -0.854 41.202 42.059 -0.004 0.000 1.029 202 L HN -0.238 nan 8.230 nan 0.000 0.473 203 V N 0.724 120.634 119.914 -0.007 0.000 2.231 203 V HA -0.354 3.766 4.120 -0.001 0.000 0.250 203 V C 2.596 178.686 176.094 -0.006 0.000 1.058 203 V CA 2.444 64.745 62.300 0.001 0.000 1.022 203 V CB -0.433 31.388 31.823 -0.003 0.000 0.640 203 V HN 0.446 nan 8.190 nan 0.000 0.445 204 E N 0.439 120.630 120.200 -0.015 0.000 2.110 204 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 204 E C 2.315 178.891 176.600 -0.040 0.000 0.988 204 E CA 1.988 58.375 56.400 -0.020 0.000 0.804 204 E CB -0.481 29.208 29.700 -0.018 0.000 0.745 204 E HN 0.817 nan 8.360 nan 0.000 0.458 205 T N -1.922 112.599 114.554 -0.055 0.000 2.777 205 T HA -0.011 4.339 4.350 -0.001 0.000 0.266 205 T C 2.031 176.636 174.700 -0.159 0.000 1.040 205 T CA 1.477 63.522 62.100 -0.092 0.000 1.141 205 T CB -0.602 68.213 68.868 -0.089 0.000 0.868 205 T HN 0.165 nan 8.240 nan 0.000 0.444 206 A N 1.577 124.311 122.820 -0.143 0.000 1.908 206 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 206 A C 2.318 179.813 177.584 -0.148 0.000 1.181 206 A CA 2.039 53.945 52.037 -0.218 0.000 0.627 206 A CB -1.006 18.034 19.000 0.066 0.000 0.818 206 A HN 0.721 nan 8.150 nan 0.000 0.445 207 E N -0.753 119.428 120.200 -0.031 0.000 2.077 207 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 207 E C 2.370 178.950 176.600 -0.033 0.000 0.989 207 E CA 1.041 57.447 56.400 0.011 0.000 0.800 207 E CB -0.110 29.596 29.700 0.011 0.000 0.746 207 E HN 0.450 nan 8.360 nan 0.000 0.452 208 R N 0.947 121.400 120.500 -0.078 0.000 2.073 208 R HA -0.184 4.155 4.340 -0.001 0.000 0.234 208 R C 2.111 178.341 176.300 -0.116 0.000 1.134 208 R CA 1.934 57.987 56.100 -0.079 0.000 0.952 208 R CB -0.322 29.931 30.300 -0.078 0.000 0.850 208 R HN 0.298 nan 8.270 nan 0.000 0.433 209 E N -0.814 119.242 120.200 -0.240 0.000 2.047 209 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 209 E C 1.871 178.323 176.600 -0.247 0.000 0.987 209 E CA 1.280 57.476 56.400 -0.340 0.000 0.799 209 E CB -0.169 29.150 29.700 -0.635 0.000 0.752 209 E HN 0.395 nan 8.360 nan 0.000 0.449 210 F N -0.542 119.403 119.950 -0.008 0.000 2.416 210 F HA 0.182 4.708 4.527 -0.001 0.000 0.296 210 F C 1.687 177.484 175.800 -0.005 0.000 1.099 210 F CA 0.291 58.286 58.000 -0.007 0.000 1.427 210 F CB 0.381 39.376 39.000 -0.008 0.000 1.079 210 F HN 0.280 nan 8.300 nan 0.000 0.536 211 G N 1.907 110.788 108.800 0.134 0.000 2.147 211 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.244 211 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.244 211 G C 0.029 174.977 174.900 0.081 0.000 1.005 211 G CA 0.432 45.580 45.100 0.079 0.000 0.713 211 G HN 0.514 nan 8.290 nan 0.000 0.515 212 I N -3.861 116.772 120.570 0.107 0.000 2.969 212 I HA 0.793 4.962 4.170 -0.001 0.000 0.307 212 I C -2.665 173.492 176.117 0.065 0.000 1.149 212 I CA -3.424 57.919 61.300 0.071 0.000 1.008 212 I CB 1.897 39.933 38.000 0.060 0.000 1.232 212 I HN -0.153 nan 8.210 nan 0.000 0.435 213 P HA 0.178 nan 4.420 nan 0.000 0.267 213 P C -0.888 176.429 177.300 0.028 0.000 1.200 213 P CA -0.039 63.073 63.100 0.021 0.000 0.772 213 P CB 0.775 32.474 31.700 -0.001 0.000 0.855 214 V N 3.828 123.758 119.914 0.027 0.000 2.823 214 V HA 0.699 4.819 4.120 -0.001 0.000 0.312 214 V C 0.239 176.331 176.094 -0.002 0.000 1.072 214 V CA -0.551 61.768 62.300 0.031 0.000 0.937 214 V CB 1.578 33.444 31.823 0.071 0.000 1.013 214 V HN 0.484 nan 8.190 nan 0.000 0.430 215 L N 1.667 122.880 121.223 -0.016 0.000 2.720 215 L HA 1.030 5.369 4.340 -0.001 0.000 0.261 215 L C -0.577 176.273 176.870 -0.034 0.000 1.046 215 L CA -0.486 54.335 54.840 -0.032 0.000 0.886 215 L CB 2.174 44.197 42.059 -0.061 0.000 1.493 215 L HN 0.710 nan 8.230 nan 0.000 0.407 216 S N -0.465 115.214 115.700 -0.035 0.000 2.732 216 S HA 0.808 5.278 4.470 -0.001 0.000 0.293 216 S C 0.787 175.362 174.600 -0.041 0.000 1.159 216 S CA -0.228 57.948 58.200 -0.039 0.000 0.847 216 S CB 1.413 64.593 63.200 -0.033 0.000 1.169 216 S HN 1.293 nan 8.310 nan 0.000 0.501 217 A N 0.819 123.614 122.820 -0.041 0.000 1.917 217 A HA 0.131 4.450 4.320 -0.001 0.000 0.219 217 A C 2.295 179.864 177.584 -0.025 0.000 1.182 217 A CA 2.290 54.305 52.037 -0.036 0.000 0.633 217 A CB -1.713 17.268 19.000 -0.032 0.000 0.819 217 A HN 1.423 nan 8.150 nan 0.000 0.448 218 A N -0.396 122.407 122.820 -0.029 0.000 1.855 218 A HA -0.080 4.239 4.320 -0.001 0.000 0.215 218 A C 2.483 180.061 177.584 -0.010 0.000 1.191 218 A CA 2.574 54.594 52.037 -0.027 0.000 0.613 218 A CB -1.491 17.483 19.000 -0.044 0.000 0.829 218 A HN 0.844 nan 8.150 nan 0.000 0.442 219 T N -2.084 112.466 114.554 -0.006 0.000 2.833 219 T HA 0.047 4.397 4.350 -0.001 0.000 0.269 219 T C 1.823 176.555 174.700 0.053 0.000 1.054 219 T CA 1.750 63.860 62.100 0.017 0.000 1.135 219 T CB -0.458 68.416 68.868 0.009 0.000 0.869 219 T HN 0.541 nan 8.240 nan 0.000 0.466 220 A N 1.508 124.347 122.820 0.032 0.000 1.930 220 A HA 0.402 4.721 4.320 -0.001 0.000 0.215 220 A C 2.717 180.365 177.584 0.106 0.000 1.176 220 A CA 1.227 53.299 52.037 0.059 0.000 0.632 220 A CB -1.462 17.532 19.000 -0.010 0.000 0.819 220 A HN 0.595 nan 8.150 nan 0.000 0.445 221 G N -0.079 108.753 108.800 0.054 0.000 2.440 221 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.218 221 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.218 221 G C 1.734 176.667 174.900 0.055 0.000 1.154 221 G CA 1.502 46.632 45.100 0.050 0.000 0.767 221 G HN 0.769 nan 8.290 nan 0.000 0.552 222 A N -0.184 122.663 122.820 0.046 0.000 1.933 222 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 222 A C 2.181 179.795 177.584 0.051 0.000 1.175 222 A CA 1.710 53.758 52.037 0.018 0.000 0.628 222 A CB -0.655 18.349 19.000 0.007 0.000 0.814 222 A HN 0.482 nan 8.150 nan 0.000 0.444 223 Y N 0.594 120.896 120.300 0.002 0.000 2.097 223 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 223 Y C 2.945 178.862 175.900 0.027 0.000 1.152 223 Y CA 1.969 60.081 58.100 0.021 0.000 1.136 223 Y CB -0.635 37.835 38.460 0.018 0.000 0.975 223 Y HN 0.300 nan 8.280 nan 0.000 0.498 224 S N 0.033 115.801 115.700 0.113 0.000 2.370 224 S HA -0.219 4.251 4.470 -0.001 0.000 0.226 224 S C 2.074 176.641 174.600 -0.054 0.000 1.033 224 S CA 1.795 60.015 58.200 0.033 0.000 1.011 224 S CB -0.681 62.580 63.200 0.101 0.000 0.852 224 S HN 0.522 nan 8.310 nan 0.000 0.457 225 I N 0.799 121.352 120.570 -0.028 0.000 2.179 225 I HA -0.181 3.989 4.170 -0.001 0.000 0.242 225 I C 2.124 178.216 176.117 -0.041 0.000 1.088 225 I CA 0.796 62.082 61.300 -0.024 0.000 1.357 225 I CB -0.265 37.716 38.000 -0.031 0.000 1.051 225 I HN 0.304 nan 8.210 nan 0.000 0.409 226 L N 0.507 121.680 121.223 -0.084 0.000 2.017 226 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 226 L C 2.626 179.430 176.870 -0.109 0.000 1.073 226 L CA 1.751 56.553 54.840 -0.064 0.000 0.745 226 L CB -1.111 40.913 42.059 -0.058 0.000 0.894 226 L HN 0.182 nan 8.230 nan 0.000 0.432 227 R N -0.676 119.675 120.500 -0.248 0.000 2.096 227 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 227 R C 2.297 178.545 176.300 -0.086 0.000 1.127 227 R CA 1.523 57.496 56.100 -0.211 0.000 0.968 227 R CB -0.853 29.240 30.300 -0.345 0.000 0.861 227 R HN 0.582 nan 8.270 nan 0.000 0.440 228 S N 0.636 116.300 115.700 -0.059 0.000 2.447 228 S HA -0.033 4.436 4.470 -0.001 0.000 0.233 228 S C 1.759 176.356 174.600 -0.004 0.000 1.006 228 S CA 0.739 58.930 58.200 -0.014 0.000 0.957 228 S CB -0.168 63.034 63.200 0.004 0.000 0.773 228 S HN 0.264 nan 8.310 nan 0.000 0.507 229 L N 1.268 122.489 121.223 -0.004 0.000 2.818 229 L HA 0.294 4.634 4.340 -0.001 0.000 0.243 229 L C -0.513 176.354 176.870 -0.006 0.000 1.185 229 L CA -0.254 54.587 54.840 0.002 0.000 0.988 229 L CB -0.468 41.605 42.059 0.022 0.000 1.292 229 L HN 0.086 nan 8.230 nan 0.000 0.519 230 D N 1.919 122.314 120.400 -0.009 0.000 2.802 230 D HA -0.169 4.471 4.640 -0.001 0.000 0.229 230 D C -0.455 175.852 176.300 0.011 0.000 1.203 230 D CA 0.880 54.878 54.000 -0.003 0.000 0.712 230 D CB -0.227 40.573 40.800 0.000 0.000 0.973 230 D HN 0.033 nan 8.370 nan 0.000 0.407 231 L N 0.342 121.580 121.223 0.025 0.000 2.319 231 L HA 0.531 4.870 4.340 -0.001 0.000 0.267 231 L C -1.906 175.045 176.870 0.135 0.000 1.011 231 L CA -1.867 53.020 54.840 0.079 0.000 0.818 231 L CB 0.890 42.979 42.059 0.050 0.000 1.316 231 L HN -0.166 nan 8.230 nan 0.000 0.432 232 P HA 0.076 nan 4.420 nan 0.000 0.271 232 P C -0.310 177.093 177.300 0.171 0.000 1.216 232 P CA -0.265 62.922 63.100 0.144 0.000 0.771 232 P CB 0.485 32.241 31.700 0.094 0.000 0.864 233 V N 0.785 120.758 119.914 0.098 0.000 2.276 233 V HA 0.646 4.765 4.120 -0.001 0.000 0.249 233 V C 0.428 176.562 176.094 0.067 0.000 1.160 233 V CA 0.033 62.396 62.300 0.104 0.000 1.042 233 V CB -0.469 31.425 31.823 0.118 0.000 1.224 233 V HN 0.610 nan 8.190 nan 0.000 0.496 234 A N 4.661 127.481 122.820 -0.000 0.000 2.676 234 A HA 0.616 4.936 4.320 -0.001 0.000 0.258 234 A C -0.127 177.404 177.584 -0.088 0.000 0.898 234 A CA -0.144 51.863 52.037 -0.050 0.000 1.087 234 A CB 0.471 19.423 19.000 -0.080 0.000 1.214 234 A HN 0.822 nan 8.150 nan 0.000 0.474 235 V N 3.284 123.179 119.914 -0.030 0.000 2.385 235 V HA 0.312 4.432 4.120 -0.001 0.000 0.269 235 V C -2.009 174.089 176.094 0.007 0.000 1.043 235 V CA -1.444 60.850 62.300 -0.010 0.000 0.906 235 V CB 1.025 32.880 31.823 0.054 0.000 0.995 235 V HN 0.492 nan 8.190 nan 0.000 0.467 236 P HA 0.242 nan 4.420 nan 0.000 0.274 236 P C 0.754 178.058 177.300 0.006 0.000 1.237 236 P CA 0.509 63.610 63.100 0.001 0.000 0.793 236 P CB 1.050 32.748 31.700 -0.004 0.000 0.977 237 G N 0.888 109.689 108.800 0.003 0.000 2.198 237 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.260 237 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.260 237 G C 0.493 175.393 174.900 0.001 0.000 1.025 237 G CA 0.199 45.298 45.100 -0.000 0.000 0.769 237 G HN 0.868 nan 8.290 nan 0.000 0.507 238 A N -0.589 122.236 122.820 0.007 0.000 2.663 238 A HA 0.798 5.117 4.320 -0.001 0.000 0.273 238 A C 1.465 179.055 177.584 0.010 0.000 0.932 238 A CA 1.193 53.234 52.037 0.008 0.000 1.055 238 A CB -0.019 18.990 19.000 0.015 0.000 1.206 238 A HN 2.473 nan 8.150 nan 0.000 0.485 239 G N -0.027 108.777 108.800 0.006 0.000 2.819 239 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.682 239 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.682 239 G C 0.465 175.371 174.900 0.011 0.000 1.481 239 G CA -0.012 45.092 45.100 0.006 0.000 0.904 239 G HN 0.547 nan 8.290 nan 0.000 0.563 240 R N -0.250 120.254 120.500 0.008 0.000 2.133 240 R HA -0.104 4.236 4.340 -0.001 0.000 0.247 240 R C 2.786 179.093 176.300 0.011 0.000 1.151 240 R CA 1.803 57.910 56.100 0.011 0.000 0.971 240 R CB -0.277 30.027 30.300 0.007 0.000 0.866 240 R HN 0.533 nan 8.270 nan 0.000 0.447 241 L N 0.481 121.697 121.223 -0.011 0.000 2.021 241 L HA -0.242 4.098 4.340 -0.001 0.000 0.215 241 L C 1.778 178.687 176.870 0.065 0.000 1.074 241 L CA 1.691 56.506 54.840 -0.042 0.000 0.760 241 L CB -0.124 41.875 42.059 -0.099 0.000 0.889 241 L HN 0.321 nan 8.230 nan 0.000 0.433 242 L N -0.388 120.886 121.223 0.084 0.000 2.591 242 L HA -0.032 4.307 4.340 -0.001 0.000 0.228 242 L C 1.426 178.357 176.870 0.102 0.000 1.133 242 L CA 0.202 55.122 54.840 0.133 0.000 0.880 242 L CB -0.062 42.053 42.059 0.094 0.000 1.033 242 L HN 0.354 nan 8.230 nan 0.000 0.450 243 R N -1.718 118.827 120.500 0.074 0.000 2.776 243 R HA 0.196 4.535 4.340 -0.001 0.000 0.391 243 R C 0.740 177.074 176.300 0.057 0.000 1.116 243 R CA -0.248 55.883 56.100 0.052 0.000 1.056 243 R CB -0.052 30.264 30.300 0.027 0.000 1.369 243 R HN 0.190 nan 8.270 nan 0.000 0.590 244 Q N 0.866 120.720 119.800 0.091 0.000 2.096 244 Q HA -0.150 4.190 4.340 -0.001 0.000 0.204 244 Q C 0.406 176.448 176.000 0.069 0.000 0.982 244 Q CA 1.807 57.663 55.803 0.087 0.000 0.850 244 Q CB 0.119 28.938 28.738 0.135 0.000 0.901 244 Q HN 0.489 nan 8.270 nan 0.000 0.422 245 D N -0.568 119.873 120.400 0.067 0.000 2.355 245 D HA -0.006 4.634 4.640 -0.001 0.000 0.218 245 D C 1.384 177.702 176.300 0.030 0.000 1.004 245 D CA 0.401 54.430 54.000 0.048 0.000 0.880 245 D CB 0.161 40.991 40.800 0.049 0.000 0.911 245 D HN 0.031 nan 8.370 nan 0.000 0.528 246 S N 0.048 115.763 115.700 0.024 0.000 2.470 246 S HA 0.106 4.575 4.470 -0.001 0.000 0.225 246 S C 1.884 176.493 174.600 0.016 0.000 1.006 246 S CA 0.586 58.793 58.200 0.013 0.000 0.934 246 S CB 0.433 63.637 63.200 0.005 0.000 0.778 246 S HN 0.362 nan 8.310 nan 0.000 0.517 247 A N 0.348 123.181 122.820 0.022 0.000 2.013 247 A HA 0.596 4.915 4.320 -0.001 0.000 0.204 247 A C 0.782 178.380 177.584 0.023 0.000 1.262 247 A CA 0.275 52.325 52.037 0.021 0.000 0.800 247 A CB 0.411 19.424 19.000 0.022 0.000 0.909 247 A HN 0.248 nan 8.150 nan 0.000 0.472 248 V N 0.000 119.931 119.914 0.029 0.000 2.409 248 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 248 V CA 0.000 62.318 62.300 0.029 0.000 1.235 248 V CB 0.000 31.841 31.823 0.030 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556