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 2hzb_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKKNVVVFGG GTGLSVLLRG LKTFPVSITA IVTVADDGGS SGRLRKELDI DATA SEQUENCE PPPGDVRNVL VALSEVEPLL EQLFQHRFEN GNGLSGHSLG NLLLAGXTSI DATA SEQUENCE TGDFARGISE XSKVLNVRGK VLPASNRSII LHGEXEDGTI VTGESSIPKA DATA SEQUENCE GKKIKRVFLT PKDTKPLREG LEAIRKADVI VIGPGSLYTS VLPNLLVPGI DATA SEQUENCE cEAIKQSTAR KVYICNVXTQ NGETDGYTAS DHLQAIXDHc GVGIVDDILV DATA SEQUENCE HGEPISDTVK AKYAKEKAEP VIVDEHKLKA LGVGTISDYF VLEQDDVLRH DATA SEQUENCE NASKVSEAIL E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.609 176.600 0.015 0.000 0.988 2 K CA 0.000 56.294 56.287 0.012 0.000 0.838 2 K CB 0.000 32.506 32.500 0.010 0.000 1.064 3 K N 3.209 123.617 120.400 0.014 0.000 2.511 3 K HA -0.104 4.216 4.320 -0.000 0.000 0.277 3 K C -0.147 176.460 176.600 0.013 0.000 1.025 3 K CA 0.579 56.876 56.287 0.016 0.000 1.112 3 K CB 0.581 33.086 32.500 0.009 0.000 0.859 3 K HN 0.482 nan 8.250 nan 0.000 0.485 4 K N 3.510 123.920 120.400 0.016 0.000 2.211 4 K HA 0.113 4.433 4.320 -0.000 0.000 0.275 4 K C -0.418 176.181 176.600 -0.002 0.000 1.024 4 K CA -0.333 55.959 56.287 0.008 0.000 0.887 4 K CB 0.657 33.163 32.500 0.010 0.000 1.084 4 K HN 0.449 nan 8.250 nan 0.000 0.463 5 N N 2.767 121.462 118.700 -0.007 0.000 2.420 5 N HA 0.100 4.840 4.740 -0.000 0.000 0.262 5 N C -1.106 174.389 175.510 -0.025 0.000 1.144 5 N CA -0.452 52.589 53.050 -0.016 0.000 0.952 5 N CB 1.158 39.638 38.487 -0.013 0.000 1.081 5 N HN 0.136 nan 8.380 nan 0.000 0.480 6 V N 2.917 122.807 119.914 -0.040 0.000 2.555 6 V HA 0.415 4.535 4.120 -0.000 0.000 0.302 6 V C 0.058 176.101 176.094 -0.085 0.000 1.038 6 V CA -0.782 61.484 62.300 -0.057 0.000 0.887 6 V CB 1.979 33.760 31.823 -0.070 0.000 0.991 6 V HN 0.251 nan 8.190 nan 0.000 0.434 7 V N 4.621 124.475 119.914 -0.100 0.000 2.495 7 V HA 0.588 4.708 4.120 -0.000 0.000 0.298 7 V C -0.461 175.485 176.094 -0.246 0.000 1.031 7 V CA -0.584 61.599 62.300 -0.194 0.000 0.871 7 V CB 2.061 33.776 31.823 -0.181 0.000 0.988 7 V HN 0.616 nan 8.190 nan 0.000 0.432 8 V N 4.841 124.541 119.914 -0.358 0.000 2.487 8 V HA 0.509 4.628 4.120 -0.000 0.000 0.298 8 V C -1.011 174.842 176.094 -0.401 0.000 1.028 8 V CA -0.437 61.697 62.300 -0.277 0.000 0.860 8 V CB 1.636 33.362 31.823 -0.160 0.000 0.991 8 V HN 0.700 nan 8.190 nan 0.000 0.427 9 F N 3.658 123.603 119.950 -0.008 0.000 2.311 9 F HA 0.789 5.315 4.527 -0.000 0.000 0.371 9 F C 0.835 176.638 175.800 0.005 0.000 1.083 9 F CA -0.218 57.783 58.000 0.003 0.000 1.113 9 F CB 1.546 40.550 39.000 0.007 0.000 1.349 9 F HN 0.636 nan 8.300 nan 0.000 0.470 10 G N 0.394 109.271 108.800 0.127 0.000 2.975 10 G HA2 0.783 4.742 3.960 -0.000 0.000 0.291 10 G HA3 0.783 4.742 3.960 -0.000 0.000 0.291 10 G C -1.024 173.918 174.900 0.071 0.000 1.334 10 G CA -0.717 44.433 45.100 0.084 0.000 0.843 10 G HN 0.759 nan 8.290 nan 0.000 0.548 11 G N -2.569 106.261 108.800 0.051 0.000 2.632 11 G HA2 0.753 4.713 3.960 -0.000 0.000 0.292 11 G HA3 0.753 4.713 3.960 -0.000 0.000 0.292 11 G C 0.206 175.131 174.900 0.042 0.000 1.465 11 G CA 0.887 46.017 45.100 0.051 0.000 0.824 11 G HN 2.244 nan 8.290 nan 0.000 0.509 12 G N -0.537 108.289 108.800 0.044 0.000 2.601 12 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.252 12 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.252 12 G C 1.341 176.265 174.900 0.040 0.000 1.294 12 G CA 0.964 46.089 45.100 0.041 0.000 0.912 12 G HN 1.981 nan 8.290 nan 0.000 0.574 13 T N 0.168 114.747 114.554 0.042 0.000 2.746 13 T HA 0.000 4.350 4.350 -0.000 0.000 0.267 13 T C 2.641 177.368 174.700 0.046 0.000 1.039 13 T CA 2.821 64.947 62.100 0.043 0.000 1.142 13 T CB -1.048 67.847 68.868 0.045 0.000 0.866 13 T HN 1.769 nan 8.240 nan 0.000 0.444 14 G N 1.217 110.049 108.800 0.053 0.000 2.440 14 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 14 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 14 G C 1.506 176.410 174.900 0.006 0.000 1.154 14 G CA 1.132 46.267 45.100 0.058 0.000 0.767 14 G HN 0.524 nan 8.290 nan 0.000 0.552 15 L N 1.157 122.382 121.223 0.003 0.000 2.056 15 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 15 L C 2.943 179.807 176.870 -0.010 0.000 1.078 15 L CA 2.321 57.152 54.840 -0.015 0.000 0.749 15 L CB -0.583 41.477 42.059 0.001 0.000 0.901 15 L HN 0.184 nan 8.230 nan 0.000 0.433 16 S N -1.102 114.604 115.700 0.011 0.000 2.356 16 S HA -0.160 4.309 4.470 -0.000 0.000 0.223 16 S C 1.987 176.596 174.600 0.015 0.000 1.032 16 S CA 1.409 59.619 58.200 0.016 0.000 1.005 16 S CB -0.595 62.623 63.200 0.030 0.000 0.867 16 S HN 0.328 nan 8.310 nan 0.000 0.449 17 V N 2.236 122.164 119.914 0.024 0.000 2.255 17 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 17 V C 2.319 178.424 176.094 0.018 0.000 1.051 17 V CA 1.833 64.153 62.300 0.034 0.000 1.018 17 V CB -0.782 31.077 31.823 0.060 0.000 0.641 17 V HN 0.370 nan 8.190 nan 0.000 0.445 18 L N -0.505 120.708 121.223 -0.017 0.000 1.989 18 L HA -0.146 4.193 4.340 -0.000 0.000 0.211 18 L C 2.217 179.064 176.870 -0.039 0.000 1.071 18 L CA 1.932 56.738 54.840 -0.057 0.000 0.749 18 L CB -0.823 41.156 42.059 -0.134 0.000 0.890 18 L HN 0.155 nan 8.230 nan 0.000 0.431 19 L N 0.015 121.217 121.223 -0.035 0.000 2.043 19 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 19 L C 2.827 179.699 176.870 0.003 0.000 1.075 19 L CA 1.985 56.810 54.840 -0.025 0.000 0.752 19 L CB -1.142 40.902 42.059 -0.025 0.000 0.891 19 L HN 0.404 nan 8.230 nan 0.000 0.432 20 R N -0.951 119.557 120.500 0.013 0.000 2.117 20 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 20 R C 2.076 178.407 176.300 0.050 0.000 1.143 20 R CA 1.558 57.674 56.100 0.026 0.000 0.968 20 R CB -0.417 29.900 30.300 0.029 0.000 0.863 20 R HN 0.483 nan 8.270 nan 0.000 0.444 21 G N 0.110 108.948 108.800 0.064 0.000 2.437 21 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.212 21 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.212 21 G C 1.385 176.402 174.900 0.196 0.000 1.174 21 G CA -0.045 45.131 45.100 0.127 0.000 0.811 21 G HN 0.221 nan 8.290 nan 0.000 0.537 22 L N 1.264 122.536 121.223 0.082 0.000 2.043 22 L HA -0.166 4.173 4.340 -0.000 0.000 0.212 22 L C 3.081 180.042 176.870 0.153 0.000 1.075 22 L CA 2.209 57.070 54.840 0.036 0.000 0.752 22 L CB -0.227 41.780 42.059 -0.086 0.000 0.891 22 L HN 0.427 nan 8.230 nan 0.000 0.432 23 K N -0.890 119.567 120.400 0.096 0.000 2.360 23 K HA -0.171 4.149 4.320 -0.000 0.000 0.201 23 K C 1.543 178.205 176.600 0.104 0.000 1.046 23 K CA 1.724 58.057 56.287 0.076 0.000 0.940 23 K CB -0.600 31.919 32.500 0.032 0.000 0.748 23 K HN 0.415 nan 8.250 nan 0.000 0.465 24 T N -1.919 112.728 114.554 0.155 0.000 3.088 24 T HA 0.089 4.439 4.350 -0.000 0.000 0.259 24 T C 0.514 175.225 174.700 0.018 0.000 1.122 24 T CA -0.353 61.785 62.100 0.063 0.000 1.095 24 T CB -0.358 68.512 68.868 0.004 0.000 0.930 24 T HN 0.119 nan 8.240 nan 0.000 0.508 25 F N 2.804 122.749 119.950 -0.010 0.000 2.399 25 F HA 0.381 4.907 4.527 -0.000 0.000 0.313 25 F C -1.606 174.188 175.800 -0.011 0.000 1.202 25 F CA -2.563 55.432 58.000 -0.008 0.000 1.192 25 F CB 0.566 39.561 39.000 -0.009 0.000 1.256 25 F HN -0.079 nan 8.300 nan 0.000 0.558 26 P HA 0.113 nan 4.420 nan 0.000 0.230 26 P C -1.134 176.219 177.300 0.088 0.000 1.791 26 P CA 0.290 63.444 63.100 0.090 0.000 1.020 26 P CB -0.207 31.530 31.700 0.062 0.000 1.977 27 V N -1.739 118.224 119.914 0.081 0.000 3.159 27 V HA 0.714 4.833 4.120 -0.000 0.000 0.308 27 V C -0.638 175.469 176.094 0.021 0.000 1.190 27 V CA -1.204 61.122 62.300 0.044 0.000 1.037 27 V CB 1.966 33.809 31.823 0.034 0.000 1.060 27 V HN 0.138 nan 8.190 nan 0.000 0.437 28 S N 1.993 117.694 115.700 0.001 0.000 2.498 28 S HA 0.703 5.173 4.470 -0.000 0.000 0.324 28 S C -0.572 174.012 174.600 -0.027 0.000 1.071 28 S CA -0.594 57.599 58.200 -0.011 0.000 1.113 28 S CB -0.113 63.080 63.200 -0.012 0.000 0.976 28 S HN 0.660 nan 8.310 nan 0.000 0.462 29 I N 4.064 124.614 120.570 -0.033 0.000 2.440 29 I HA 0.367 4.537 4.170 -0.000 0.000 0.294 29 I C -0.045 176.031 176.117 -0.069 0.000 0.995 29 I CA -0.362 60.906 61.300 -0.055 0.000 1.306 29 I CB 2.002 39.970 38.000 -0.052 0.000 1.407 29 I HN 0.487 nan 8.210 nan 0.000 0.501 30 T N 4.969 119.464 114.554 -0.098 0.000 2.965 30 T HA 0.539 4.889 4.350 -0.000 0.000 0.306 30 T C -0.508 174.089 174.700 -0.173 0.000 0.991 30 T CA -0.515 61.515 62.100 -0.117 0.000 1.001 30 T CB 1.376 70.174 68.868 -0.116 0.000 0.984 30 T HN 0.643 nan 8.240 nan 0.000 0.446 31 A N 4.235 126.964 122.820 -0.151 0.000 2.256 31 A HA 0.731 5.050 4.320 -0.000 0.000 0.317 31 A C -0.048 177.436 177.584 -0.168 0.000 1.318 31 A CA -0.676 51.256 52.037 -0.175 0.000 0.894 31 A CB 0.064 18.999 19.000 -0.109 0.000 1.165 31 A HN 0.907 nan 8.150 nan 0.000 0.525 32 I N 3.977 124.390 120.570 -0.261 0.000 2.291 32 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 32 I C -0.395 175.718 176.117 -0.007 0.000 1.064 32 I CA -0.399 60.819 61.300 -0.137 0.000 1.269 32 I CB 1.076 38.961 38.000 -0.191 0.000 1.418 32 I HN 0.289 nan 8.210 nan 0.000 0.485 33 V N 4.764 124.700 119.914 0.037 0.000 2.509 33 V HA 0.167 4.287 4.120 -0.000 0.000 0.284 33 V C 0.766 176.935 176.094 0.124 0.000 1.047 33 V CA -0.550 61.797 62.300 0.079 0.000 0.952 33 V CB 1.501 33.367 31.823 0.073 0.000 0.988 33 V HN 0.748 nan 8.190 nan 0.000 0.469 34 T N 3.052 117.676 114.554 0.116 0.000 2.932 34 T HA 0.208 4.558 4.350 -0.000 0.000 0.312 34 T C 0.348 175.110 174.700 0.103 0.000 1.071 34 T CA 0.446 62.609 62.100 0.106 0.000 1.128 34 T CB 0.712 69.628 68.868 0.079 0.000 0.984 34 T HN 1.070 nan 8.240 nan 0.000 0.549 35 V N 1.860 121.822 119.914 0.080 0.000 2.925 35 V HA 0.721 4.841 4.120 -0.000 0.000 0.361 35 V C 0.955 177.046 176.094 -0.005 0.000 1.361 35 V CA 0.104 62.430 62.300 0.043 0.000 1.184 35 V CB -0.254 31.602 31.823 0.055 0.000 1.245 35 V HN 0.878 nan 8.190 nan 0.000 0.575 36 A N -0.270 122.549 122.820 -0.002 0.000 2.343 36 A HA 0.387 4.706 4.320 -0.000 0.000 0.223 36 A C 0.424 177.982 177.584 -0.045 0.000 1.214 36 A CA 0.063 52.081 52.037 -0.031 0.000 0.900 36 A CB -0.211 18.772 19.000 -0.028 0.000 0.942 36 A HN 0.598 nan 8.150 nan 0.000 0.507 37 D N 1.664 122.049 120.400 -0.025 0.000 2.424 37 D HA 0.261 4.901 4.640 -0.000 0.000 0.244 37 D C 0.213 176.490 176.300 -0.039 0.000 1.134 37 D CA 0.656 54.640 54.000 -0.026 0.000 0.881 37 D CB 0.802 41.599 40.800 -0.004 0.000 1.191 37 D HN 0.423 nan 8.370 nan 0.000 0.445 38 D N 0.777 121.152 120.400 -0.042 0.000 2.582 38 D HA 0.137 4.777 4.640 -0.000 0.000 0.246 38 D C 0.416 176.697 176.300 -0.032 0.000 1.334 38 D CA -0.539 53.434 54.000 -0.044 0.000 0.805 38 D CB -0.110 40.654 40.800 -0.061 0.000 1.087 38 D HN 0.353 nan 8.370 nan 0.000 0.499 39 G N -0.605 108.181 108.800 -0.023 0.000 2.461 39 G HA2 0.554 4.514 3.960 -0.000 0.000 0.329 39 G HA3 0.554 4.514 3.960 -0.000 0.000 0.329 39 G C 0.749 175.643 174.900 -0.010 0.000 1.170 39 G CA 0.089 45.178 45.100 -0.019 0.000 0.935 39 G HN 0.410 nan 8.290 nan 0.000 0.492 40 G N 0.085 108.876 108.800 -0.015 0.000 2.582 40 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.288 40 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.288 40 G C 1.649 176.546 174.900 -0.005 0.000 1.247 40 G CA 1.140 46.230 45.100 -0.016 0.000 0.972 40 G HN 1.658 nan 8.290 nan 0.000 0.557 41 S N -0.648 115.064 115.700 0.020 0.000 2.368 41 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 41 S C 2.664 177.353 174.600 0.149 0.000 1.030 41 S CA 2.334 60.603 58.200 0.115 0.000 0.999 41 S CB -0.545 62.770 63.200 0.192 0.000 0.844 41 S HN 1.006 nan 8.310 nan 0.000 0.459 42 S N 0.661 116.405 115.700 0.074 0.000 2.368 42 S HA -0.000 4.469 4.470 -0.000 0.000 0.225 42 S C 2.061 176.673 174.600 0.020 0.000 1.030 42 S CA 1.086 59.310 58.200 0.039 0.000 0.999 42 S CB -1.078 62.134 63.200 0.020 0.000 0.844 42 S HN 0.714 nan 8.310 nan 0.000 0.459 43 G N 1.836 110.644 108.800 0.013 0.000 2.418 43 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.217 43 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.217 43 G C 1.500 176.407 174.900 0.011 0.000 1.158 43 G CA 0.479 45.577 45.100 -0.004 0.000 0.771 43 G HN 0.412 nan 8.290 nan 0.000 0.545 44 R N -0.211 120.315 120.500 0.044 0.000 2.081 44 R HA 0.092 4.432 4.340 -0.000 0.000 0.235 44 R C 2.628 178.985 176.300 0.094 0.000 1.131 44 R CA 0.918 57.061 56.100 0.072 0.000 0.960 44 R CB -0.472 29.883 30.300 0.090 0.000 0.856 44 R HN 0.317 nan 8.270 nan 0.000 0.436 45 L N 0.872 122.160 121.223 0.110 0.000 1.994 45 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 45 L C 2.710 179.568 176.870 -0.019 0.000 1.071 45 L CA 1.579 56.433 54.840 0.024 0.000 0.745 45 L CB -0.563 41.479 42.059 -0.029 0.000 0.892 45 L HN 0.253 nan 8.230 nan 0.000 0.431 46 R N 0.610 121.089 120.500 -0.035 0.000 2.193 46 R HA -0.211 4.129 4.340 -0.000 0.000 0.229 46 R C 2.069 178.345 176.300 -0.041 0.000 1.110 46 R CA 1.540 57.603 56.100 -0.063 0.000 0.988 46 R CB -0.359 29.890 30.300 -0.084 0.000 0.871 46 R HN 0.317 nan 8.270 nan 0.000 0.458 47 K N 1.479 121.867 120.400 -0.020 0.000 2.021 47 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 47 K C 1.967 178.561 176.600 -0.009 0.000 1.047 47 K CA 1.524 57.803 56.287 -0.014 0.000 0.943 47 K CB 0.127 32.623 32.500 -0.007 0.000 0.725 47 K HN 0.436 nan 8.250 nan 0.000 0.439 48 E N -0.074 120.126 120.200 0.001 0.000 2.371 48 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 48 E C 1.368 177.963 176.600 -0.008 0.000 1.012 48 E CA 0.520 56.921 56.400 0.001 0.000 0.860 48 E CB 0.235 29.944 29.700 0.015 0.000 0.811 48 E HN 0.191 nan 8.360 nan 0.000 0.502 49 L N 1.055 122.267 121.223 -0.018 0.000 2.664 49 L HA 0.160 4.500 4.340 -0.000 0.000 0.233 49 L C -0.286 176.567 176.870 -0.029 0.000 1.113 49 L CA 0.362 55.187 54.840 -0.025 0.000 0.896 49 L CB -0.095 41.942 42.059 -0.037 0.000 1.163 49 L HN -0.012 nan 8.230 nan 0.000 0.497 50 D N 0.587 120.967 120.400 -0.034 0.000 2.746 50 D HA -0.208 4.432 4.640 -0.000 0.000 0.241 50 D C -0.212 176.054 176.300 -0.058 0.000 1.140 50 D CA 1.012 54.988 54.000 -0.039 0.000 0.707 50 D CB -0.642 40.144 40.800 -0.023 0.000 1.034 50 D HN 0.452 nan 8.370 nan 0.000 0.423 51 I N -4.631 115.883 120.570 -0.094 0.000 3.264 51 I HA 0.823 4.993 4.170 -0.000 0.000 0.315 51 I C -2.609 173.347 176.117 -0.269 0.000 1.154 51 I CA -2.742 58.462 61.300 -0.160 0.000 0.962 51 I CB 2.188 40.104 38.000 -0.141 0.000 1.265 51 I HN -0.292 nan 8.210 nan 0.000 0.463 52 P HA 0.297 nan 4.420 nan 0.000 0.274 52 P C -2.642 174.346 177.300 -0.520 0.000 1.237 52 P CA -1.383 61.374 63.100 -0.572 0.000 0.793 52 P CB 0.004 31.143 31.700 -0.935 0.000 0.977 53 P HA 0.076 nan 4.420 nan 0.000 0.271 53 P C -2.081 175.185 177.300 -0.058 0.000 1.233 53 P CA -1.241 61.779 63.100 -0.134 0.000 0.764 53 P CB 0.369 32.031 31.700 -0.064 0.000 0.825 54 P HA -0.051 nan 4.420 nan 0.000 0.228 54 P C 1.692 179.082 177.300 0.151 0.000 1.166 54 P CA 0.796 64.016 63.100 0.199 0.000 0.812 54 P CB -0.187 31.630 31.700 0.196 0.000 0.857 55 G N 1.434 110.284 108.800 0.084 0.000 2.649 55 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.220 55 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.220 55 G C 1.513 176.465 174.900 0.086 0.000 1.189 55 G CA 1.355 46.497 45.100 0.070 0.000 0.777 55 G HN 0.217 nan 8.290 nan 0.000 0.602 56 D N -0.273 120.180 120.400 0.088 0.000 2.178 56 D HA -0.065 4.575 4.640 -0.000 0.000 0.201 56 D C 2.725 179.086 176.300 0.102 0.000 0.980 56 D CA 0.851 54.902 54.000 0.086 0.000 0.842 56 D CB 0.024 40.871 40.800 0.079 0.000 0.948 56 D HN 0.211 nan 8.370 nan 0.000 0.472 57 V N 1.047 121.045 119.914 0.141 0.000 2.358 57 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 57 V C 2.651 178.825 176.094 0.134 0.000 1.047 57 V CA 1.433 63.812 62.300 0.132 0.000 1.035 57 V CB -0.421 31.509 31.823 0.178 0.000 0.658 57 V HN 0.160 nan 8.190 nan 0.000 0.452 58 R N 0.589 121.190 120.500 0.167 0.000 2.091 58 R HA -0.220 4.120 4.340 -0.000 0.000 0.238 58 R C 1.960 178.387 176.300 0.212 0.000 1.136 58 R CA 2.481 58.724 56.100 0.237 0.000 0.959 58 R CB -0.426 29.962 30.300 0.147 0.000 0.856 58 R HN 0.641 nan 8.270 nan 0.000 0.437 59 N N -0.632 118.146 118.700 0.131 0.000 2.309 59 N HA -0.093 4.646 4.740 -0.000 0.000 0.182 59 N C 1.526 177.079 175.510 0.072 0.000 1.018 59 N CA 0.885 53.995 53.050 0.100 0.000 0.876 59 N CB 0.247 38.777 38.487 0.072 0.000 0.972 59 N HN 0.029 nan 8.380 nan 0.000 0.434 60 V N 0.544 120.496 119.914 0.062 0.000 2.488 60 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 60 V C 1.967 178.068 176.094 0.011 0.000 1.046 60 V CA 0.898 63.214 62.300 0.027 0.000 1.053 60 V CB -0.251 31.581 31.823 0.015 0.000 0.679 60 V HN 0.249 nan 8.190 nan 0.000 0.458 61 L N -0.019 121.221 121.223 0.030 0.000 2.017 61 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 61 L C 2.402 179.227 176.870 -0.075 0.000 1.073 61 L CA 1.817 56.643 54.840 -0.024 0.000 0.745 61 L CB -0.730 41.340 42.059 0.018 0.000 0.894 61 L HN 0.156 nan 8.230 nan 0.000 0.432 62 V N -0.635 119.273 119.914 -0.009 0.000 2.427 62 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 62 V C 2.678 178.760 176.094 -0.020 0.000 1.051 62 V CA 1.314 63.596 62.300 -0.030 0.000 1.048 62 V CB -1.192 30.687 31.823 0.094 0.000 0.666 62 V HN 0.491 nan 8.190 nan 0.000 0.456 63 A N -0.141 122.681 122.820 0.003 0.000 1.933 63 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 63 A C 2.077 179.653 177.584 -0.014 0.000 1.175 63 A CA 1.652 53.690 52.037 0.001 0.000 0.628 63 A CB -0.424 18.581 19.000 0.009 0.000 0.814 63 A HN 0.529 nan 8.150 nan 0.000 0.444 64 L N 0.615 121.820 121.223 -0.029 0.000 2.592 64 L HA 0.073 4.412 4.340 -0.000 0.000 0.227 64 L C 1.221 178.060 176.870 -0.051 0.000 1.127 64 L CA 0.134 54.953 54.840 -0.035 0.000 0.884 64 L CB -0.197 41.838 42.059 -0.040 0.000 1.065 64 L HN 0.458 nan 8.230 nan 0.000 0.457 65 S N -0.025 115.633 115.700 -0.071 0.000 2.600 65 S HA 0.210 4.679 4.470 -0.000 0.000 0.265 65 S C 0.161 174.721 174.600 -0.067 0.000 1.325 65 S CA -0.439 57.703 58.200 -0.095 0.000 1.002 65 S CB 1.087 64.195 63.200 -0.153 0.000 0.921 65 S HN 0.127 nan 8.310 nan 0.000 0.554 66 E N 0.912 121.070 120.200 -0.070 0.000 2.923 66 E HA 0.427 4.777 4.350 -0.000 0.000 0.266 66 E C -0.551 176.018 176.600 -0.053 0.000 1.157 66 E CA -0.492 55.878 56.400 -0.050 0.000 0.795 66 E CB 1.077 30.753 29.700 -0.040 0.000 1.454 66 E HN 0.654 nan 8.360 nan 0.000 0.386 67 V N -1.864 118.020 119.914 -0.051 0.000 3.105 67 V HA 0.560 4.680 4.120 -0.000 0.000 0.311 67 V C -0.022 176.055 176.094 -0.028 0.000 1.287 67 V CA -1.260 61.013 62.300 -0.045 0.000 1.066 67 V CB 1.682 33.468 31.823 -0.062 0.000 1.105 67 V HN 0.224 nan 8.190 nan 0.000 0.462 68 E N 1.079 121.266 120.200 -0.020 0.000 2.383 68 E HA 0.244 4.594 4.350 -0.000 0.000 0.264 68 E C -2.029 174.568 176.600 -0.006 0.000 1.050 68 E CA -1.365 55.029 56.400 -0.011 0.000 0.896 68 E CB 0.892 30.588 29.700 -0.007 0.000 0.982 68 E HN 0.511 nan 8.360 nan 0.000 0.424 69 P HA -0.225 nan 4.420 nan 0.000 0.216 69 P C 1.363 178.670 177.300 0.012 0.000 1.150 69 P CA 0.846 63.950 63.100 0.006 0.000 0.843 69 P CB 0.163 31.867 31.700 0.006 0.000 0.787 70 L N -1.069 120.159 121.223 0.008 0.000 2.042 70 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 70 L C 1.901 178.782 176.870 0.018 0.000 1.076 70 L CA 2.068 56.914 54.840 0.009 0.000 0.749 70 L CB -1.249 40.812 42.059 0.003 0.000 0.893 70 L HN -0.004 nan 8.230 nan 0.000 0.432 71 L N 0.019 121.252 121.223 0.017 0.000 2.072 71 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 71 L C 2.547 179.454 176.870 0.061 0.000 1.079 71 L CA 1.462 56.322 54.840 0.032 0.000 0.752 71 L CB -1.309 40.755 42.059 0.009 0.000 0.906 71 L HN 0.358 nan 8.230 nan 0.000 0.436 72 E N -0.612 119.609 120.200 0.036 0.000 2.209 72 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 72 E C 2.018 178.680 176.600 0.103 0.000 0.993 72 E CA 1.215 57.647 56.400 0.054 0.000 0.819 72 E CB 0.184 29.896 29.700 0.021 0.000 0.745 72 E HN 0.591 nan 8.360 nan 0.000 0.477 73 Q N -0.202 119.644 119.800 0.076 0.000 2.096 73 Q HA -0.113 4.227 4.340 -0.000 0.000 0.197 73 Q C 2.282 178.339 176.000 0.096 0.000 0.964 73 Q CA 0.707 56.556 55.803 0.075 0.000 0.838 73 Q CB -0.103 28.663 28.738 0.046 0.000 0.906 73 Q HN 0.231 nan 8.270 nan 0.000 0.444 74 L N 0.299 121.571 121.223 0.082 0.000 2.013 74 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 74 L C 2.002 178.948 176.870 0.127 0.000 1.073 74 L CA 1.755 56.633 54.840 0.064 0.000 0.753 74 L CB -0.638 41.458 42.059 0.062 0.000 0.890 74 L HN 0.125 nan 8.230 nan 0.000 0.432 75 F N -0.223 119.737 119.950 0.017 0.000 2.134 75 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 75 F C 2.389 178.206 175.800 0.028 0.000 1.097 75 F CA 1.534 59.549 58.000 0.025 0.000 1.264 75 F CB -0.167 38.843 39.000 0.017 0.000 1.001 75 F HN 0.208 nan 8.300 nan 0.000 0.479 76 Q N -0.588 119.312 119.800 0.168 0.000 2.444 76 Q HA -0.085 4.255 4.340 -0.000 0.000 0.206 76 Q C -0.087 175.910 176.000 -0.004 0.000 0.948 76 Q CA 0.236 56.080 55.803 0.069 0.000 0.946 76 Q CB -1.055 27.737 28.738 0.090 0.000 1.027 76 Q HN 0.454 nan 8.270 nan 0.000 0.513 77 H N 1.111 120.109 119.070 -0.120 0.000 2.964 77 H HA 0.117 4.673 4.556 -0.000 0.000 0.328 77 H C -0.373 174.772 175.328 -0.305 0.000 1.030 77 H CA 0.539 56.453 56.048 -0.224 0.000 1.445 77 H CB 0.315 29.894 29.762 -0.306 0.000 1.449 77 H HN -0.132 nan 8.280 nan 0.000 0.581 78 R N 5.254 125.253 120.500 -0.835 0.000 2.360 78 R HA 0.229 4.569 4.340 -0.000 0.000 0.318 78 R C -0.954 174.905 176.300 -0.735 0.000 0.950 78 R CA -0.780 54.977 56.100 -0.573 0.000 0.837 78 R CB 0.429 30.568 30.300 -0.268 0.000 1.165 78 R HN 0.435 nan 8.270 nan 0.000 0.458 79 F N 2.280 122.071 119.950 -0.265 0.000 2.563 79 F HA 0.002 4.529 4.527 -0.001 0.000 0.363 79 F C 1.665 177.410 175.800 -0.091 0.000 1.123 79 F CA 0.442 58.372 58.000 -0.116 0.000 1.307 79 F CB 0.864 39.877 39.000 0.022 0.000 1.115 79 F HN 0.664 nan 8.300 nan 0.000 0.592 80 E N 0.712 120.985 120.200 0.122 0.000 2.307 80 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 80 E C -0.300 176.342 176.600 0.070 0.000 0.975 80 E CA 0.271 56.705 56.400 0.056 0.000 0.878 80 E CB 0.344 30.063 29.700 0.031 0.000 0.845 80 E HN 0.710 nan 8.360 nan 0.000 0.488 81 N N -2.350 116.415 118.700 0.109 0.000 2.629 81 N HA 0.559 5.298 4.740 -0.000 0.000 0.279 81 N C 0.013 175.551 175.510 0.047 0.000 1.344 81 N CA -0.041 53.048 53.050 0.064 0.000 0.789 81 N CB 2.037 40.557 38.487 0.055 0.000 1.508 81 N HN 0.017 nan 8.380 nan 0.000 0.516 82 G N -0.548 108.258 108.800 0.010 0.000 2.421 82 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.188 82 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.188 82 G C -0.272 174.615 174.900 -0.022 0.000 1.001 82 G CA -0.161 44.927 45.100 -0.020 0.000 0.693 82 G HN 0.706 nan 8.290 nan 0.000 0.479 83 N N -0.046 118.644 118.700 -0.017 0.000 2.693 83 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 83 N C 1.192 176.685 175.510 -0.028 0.000 1.033 83 N CA 1.144 54.180 53.050 -0.023 0.000 0.747 83 N CB -0.786 37.691 38.487 -0.017 0.000 0.964 83 N HN 1.571 nan 8.380 nan 0.000 0.540 84 G N -1.937 106.844 108.800 -0.032 0.000 4.616 84 G HA2 0.105 4.065 3.960 -0.000 0.000 0.214 84 G HA3 0.105 4.065 3.960 -0.000 0.000 0.214 84 G C 0.322 175.222 174.900 0.000 0.000 0.653 84 G CA 0.038 45.125 45.100 -0.022 0.000 0.816 84 G HN 0.184 nan 8.290 nan 0.000 0.601 85 L N 0.680 121.892 121.223 -0.017 0.000 3.017 85 L HA 0.589 4.929 4.340 -0.000 0.000 0.265 85 L C 0.973 177.864 176.870 0.036 0.000 1.128 85 L CA 0.731 55.574 54.840 0.004 0.000 0.984 85 L CB 0.800 42.772 42.059 -0.146 0.000 1.464 85 L HN 0.092 nan 8.230 nan 0.000 0.556 86 S N -0.422 115.278 115.700 -0.001 0.000 2.549 86 S HA 0.416 4.885 4.470 -0.000 0.000 0.286 86 S C 1.366 175.935 174.600 -0.051 0.000 1.314 86 S CA 0.861 59.072 58.200 0.019 0.000 1.062 86 S CB 0.334 63.532 63.200 -0.005 0.000 0.865 86 S HN 0.911 nan 8.310 nan 0.000 0.498 87 G N 3.547 112.343 108.800 -0.007 0.000 2.358 87 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.224 87 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.224 87 G C 0.073 174.976 174.900 0.005 0.000 1.073 87 G CA 0.236 45.302 45.100 -0.057 0.000 0.635 87 G HN 0.858 nan 8.290 nan 0.000 0.509 88 H N 1.467 120.583 119.070 0.076 0.000 2.928 88 H HA 0.459 5.015 4.556 -0.000 0.000 0.338 88 H C 0.683 176.085 175.328 0.123 0.000 1.047 88 H CA 0.667 56.773 56.048 0.096 0.000 1.435 88 H CB 1.021 30.847 29.762 0.108 0.000 1.428 88 H HN 0.309 nan 8.280 nan 0.000 0.590 89 S N 3.213 119.023 115.700 0.184 0.000 2.499 89 S HA 0.032 4.502 4.470 -0.000 0.000 0.279 89 S C 1.135 175.744 174.600 0.015 0.000 1.219 89 S CA -0.954 57.259 58.200 0.022 0.000 1.062 89 S CB 0.779 63.958 63.200 -0.036 0.000 0.978 89 S HN 0.538 nan 8.310 nan 0.000 0.489 90 L N 6.034 127.237 121.223 -0.033 0.000 2.127 90 L HA 0.135 4.475 4.340 -0.000 0.000 0.211 90 L C 2.211 178.945 176.870 -0.226 0.000 1.089 90 L CA 2.525 57.371 54.840 0.011 0.000 0.757 90 L CB -1.274 40.782 42.059 -0.004 0.000 0.899 90 L HN 0.915 nan 8.230 nan 0.000 0.434 91 G N -1.281 107.233 108.800 -0.477 0.000 2.422 91 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 91 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 91 G C 1.446 176.026 174.900 -0.533 0.000 1.140 91 G CA 0.644 45.096 45.100 -1.079 0.000 0.775 91 G HN 0.413 nan 8.290 nan 0.000 0.545 92 N N 0.608 119.161 118.700 -0.244 0.000 2.080 92 N HA -0.013 4.727 4.740 -0.000 0.000 0.189 92 N C 2.299 177.752 175.510 -0.094 0.000 1.036 92 N CA 0.669 53.658 53.050 -0.102 0.000 0.846 92 N CB -0.454 38.008 38.487 -0.042 0.000 1.015 92 N HN 0.274 nan 8.380 nan 0.000 0.423 93 L N -0.007 121.149 121.223 -0.112 0.000 2.083 93 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 93 L C 2.000 178.838 176.870 -0.052 0.000 1.083 93 L CA 0.551 55.334 54.840 -0.095 0.000 0.752 93 L CB -0.411 41.609 42.059 -0.064 0.000 0.899 93 L HN 0.142 nan 8.230 nan 0.000 0.433 94 L N -0.219 120.960 121.223 -0.074 0.000 2.017 94 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 94 L C 2.407 179.300 176.870 0.039 0.000 1.073 94 L CA 1.762 56.593 54.840 -0.016 0.000 0.745 94 L CB -0.726 41.304 42.059 -0.048 0.000 0.894 94 L HN 0.145 nan 8.230 nan 0.000 0.432 95 L N -1.375 119.871 121.223 0.038 0.000 2.046 95 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 95 L C 2.577 179.521 176.870 0.124 0.000 1.077 95 L CA 1.202 56.112 54.840 0.117 0.000 0.747 95 L CB -0.683 41.474 42.059 0.162 0.000 0.896 95 L HN 0.299 nan 8.230 nan 0.000 0.432 96 A N 0.080 122.941 122.820 0.068 0.000 1.902 96 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 96 A C 1.629 179.237 177.584 0.040 0.000 1.181 96 A CA 1.229 53.294 52.037 0.046 0.000 0.623 96 A CB -1.220 17.765 19.000 -0.025 0.000 0.818 96 A HN 0.392 nan 8.150 nan 0.000 0.443 100 S N 1.043 116.779 115.700 0.059 0.000 2.371 100 S HA 0.158 4.627 4.470 -0.000 0.000 0.224 100 S C 1.876 176.496 174.600 0.033 0.000 1.029 100 S CA 1.157 59.379 58.200 0.037 0.000 0.978 100 S CB -0.632 62.582 63.200 0.023 0.000 0.833 100 S HN 0.553 nan 8.310 nan 0.000 0.466 101 I N 1.544 122.134 120.570 0.033 0.000 2.315 101 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 101 I C 2.560 178.694 176.117 0.028 0.000 1.117 101 I CA 1.672 62.989 61.300 0.027 0.000 1.404 101 I CB -0.475 37.541 38.000 0.026 0.000 1.071 101 I HN 0.523 nan 8.210 nan 0.000 0.419 102 T N -2.738 111.837 114.554 0.036 0.000 3.044 102 T HA 0.235 4.584 4.350 -0.000 0.000 0.250 102 T C 1.684 176.408 174.700 0.040 0.000 1.081 102 T CA 0.471 62.591 62.100 0.034 0.000 1.040 102 T CB 0.432 69.320 68.868 0.033 0.000 0.962 102 T HN 0.476 nan 8.240 nan 0.000 0.506 103 G N 1.306 110.134 108.800 0.047 0.000 2.186 103 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.266 103 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.266 103 G C -0.186 174.752 174.900 0.065 0.000 0.982 103 G CA 0.475 45.603 45.100 0.048 0.000 0.670 103 G HN 0.736 nan 8.290 nan 0.000 0.533 104 D N -1.233 119.214 120.400 0.079 0.000 2.620 104 D HA 0.435 5.075 4.640 -0.000 0.000 0.252 104 D C 0.846 177.234 176.300 0.147 0.000 1.207 104 D CA -0.805 53.253 54.000 0.098 0.000 0.884 104 D CB 0.776 41.612 40.800 0.059 0.000 1.262 104 D HN -0.109 nan 8.370 nan 0.000 0.552 105 F N 4.297 124.257 119.950 0.017 0.000 2.102 105 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 105 F C 1.970 177.783 175.800 0.022 0.000 1.105 105 F CA 1.991 60.003 58.000 0.020 0.000 1.239 105 F CB -0.392 38.620 39.000 0.020 0.000 0.991 105 F HN 0.493 nan 8.300 nan 0.000 0.474 106 A N 0.586 123.381 122.820 -0.042 0.000 1.865 106 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 106 A C 2.431 179.932 177.584 -0.138 0.000 1.191 106 A CA 2.108 54.051 52.037 -0.156 0.000 0.623 106 A CB -1.024 17.959 19.000 -0.029 0.000 0.826 106 A HN 0.469 nan 8.150 nan 0.000 0.444 107 R N -0.701 119.767 120.500 -0.053 0.000 2.083 107 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 107 R C 2.289 178.557 176.300 -0.053 0.000 1.137 107 R CA 1.783 57.860 56.100 -0.038 0.000 0.951 107 R CB -0.861 29.437 30.300 -0.003 0.000 0.851 107 R HN 0.463 nan 8.270 nan 0.000 0.434 108 G N 1.154 109.928 108.800 -0.045 0.000 2.491 108 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.218 108 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.218 108 G C 1.464 176.314 174.900 -0.083 0.000 1.180 108 G CA 1.323 46.405 45.100 -0.030 0.000 0.774 108 G HN 0.340 nan 8.290 nan 0.000 0.562 109 I N 0.618 121.060 120.570 -0.214 0.000 2.264 109 I HA -0.195 3.974 4.170 -0.000 0.000 0.248 109 I C 3.005 179.046 176.117 -0.127 0.000 1.111 109 I CA 1.286 62.452 61.300 -0.223 0.000 1.382 109 I CB -0.251 37.508 38.000 -0.401 0.000 1.060 109 I HN 0.262 nan 8.210 nan 0.000 0.418 110 S N 0.091 115.724 115.700 -0.112 0.000 2.359 110 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 110 S C 1.173 175.741 174.600 -0.052 0.000 1.035 110 S CA 1.031 59.186 58.200 -0.074 0.000 1.018 110 S CB -0.184 62.980 63.200 -0.059 0.000 0.876 110 S HN 0.252 nan 8.310 nan 0.000 0.448 114 K N 1.848 122.214 120.400 -0.057 0.000 2.020 114 K HA -0.075 4.245 4.320 -0.000 0.000 0.212 114 K C 1.851 178.419 176.600 -0.054 0.000 1.050 114 K CA 1.933 58.192 56.287 -0.047 0.000 0.929 114 K CB -0.568 31.912 32.500 -0.033 0.000 0.714 114 K HN 0.206 nan 8.250 nan 0.000 0.443 115 V N 2.088 121.970 119.914 -0.052 0.000 2.231 115 V HA -0.258 3.861 4.120 -0.000 0.000 0.250 115 V C 2.168 178.206 176.094 -0.093 0.000 1.058 115 V CA 1.830 64.098 62.300 -0.054 0.000 1.022 115 V CB -0.517 31.285 31.823 -0.036 0.000 0.640 115 V HN 0.307 nan 8.190 nan 0.000 0.445 116 L N 0.420 121.553 121.223 -0.149 0.000 2.610 116 L HA 0.068 4.408 4.340 -0.000 0.000 0.232 116 L C 0.778 177.568 176.870 -0.134 0.000 1.149 116 L CA 0.278 54.999 54.840 -0.199 0.000 0.872 116 L CB -0.699 41.163 42.059 -0.329 0.000 0.992 116 L HN 0.518 nan 8.230 nan 0.000 0.447 117 N N -0.257 118.387 118.700 -0.094 0.000 2.727 117 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 117 N C -0.183 175.285 175.510 -0.070 0.000 1.048 117 N CA 0.316 53.325 53.050 -0.070 0.000 0.714 117 N CB -1.565 36.887 38.487 -0.058 0.000 0.959 117 N HN 0.033 nan 8.380 nan 0.000 0.544 118 V N 0.759 120.625 119.914 -0.079 0.000 2.540 118 V HA -0.061 4.059 4.120 -0.000 0.000 0.297 118 V C 1.529 177.591 176.094 -0.052 0.000 1.024 118 V CA 0.243 62.500 62.300 -0.071 0.000 1.105 118 V CB 0.693 32.469 31.823 -0.079 0.000 0.938 118 V HN 0.210 nan 8.190 nan 0.000 0.482 119 R N 3.891 124.365 120.500 -0.044 0.000 2.891 119 R HA 0.505 4.845 4.340 -0.000 0.000 0.248 119 R C 0.437 176.718 176.300 -0.032 0.000 1.439 119 R CA 0.790 56.871 56.100 -0.032 0.000 1.288 119 R CB -0.322 29.965 30.300 -0.023 0.000 1.212 119 R HN 1.073 nan 8.270 nan 0.000 0.605 120 G N 1.654 110.432 108.800 -0.036 0.000 2.331 120 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.402 120 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.402 120 G C -1.737 173.134 174.900 -0.049 0.000 1.275 120 G CA -0.961 44.115 45.100 -0.040 0.000 1.003 120 G HN 0.360 nan 8.290 nan 0.000 0.500 121 K N -0.493 119.874 120.400 -0.055 0.000 2.323 121 K HA 0.655 4.975 4.320 -0.000 0.000 0.259 121 K C -0.688 175.868 176.600 -0.072 0.000 0.947 121 K CA -0.778 55.473 56.287 -0.060 0.000 0.819 121 K CB 1.914 34.380 32.500 -0.055 0.000 1.109 121 K HN 1.127 nan 8.250 nan 0.000 0.429 122 V N 6.582 126.451 119.914 -0.074 0.000 2.417 122 V HA 0.590 4.710 4.120 -0.000 0.000 0.291 122 V C -1.439 174.604 176.094 -0.086 0.000 1.024 122 V CA -0.567 61.686 62.300 -0.078 0.000 0.861 122 V CB 0.962 32.743 31.823 -0.069 0.000 0.985 122 V HN 0.747 nan 8.190 nan 0.000 0.436 123 L N 8.286 129.464 121.223 -0.075 0.000 2.401 123 L HA 0.656 4.995 4.340 -0.000 0.000 0.266 123 L C -2.564 174.296 176.870 -0.015 0.000 0.991 123 L CA -1.857 52.948 54.840 -0.059 0.000 0.818 123 L CB 3.068 45.103 42.059 -0.039 0.000 1.321 123 L HN 0.475 nan 8.230 nan 0.000 0.413 124 P HA 0.134 nan 4.420 nan 0.000 0.284 124 P C 0.141 177.525 177.300 0.140 0.000 1.253 124 P CA -0.385 62.795 63.100 0.133 0.000 0.800 124 P CB 1.816 33.688 31.700 0.287 0.000 0.961 125 A N 2.781 125.694 122.820 0.155 0.000 1.986 125 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 125 A C 1.283 178.946 177.584 0.131 0.000 1.171 125 A CA 1.762 53.890 52.037 0.152 0.000 0.640 125 A CB -0.624 18.464 19.000 0.147 0.000 0.811 125 A HN 0.631 nan 8.150 nan 0.000 0.451 126 S N -3.288 112.497 115.700 0.141 0.000 2.588 126 S HA 0.460 4.930 4.470 -0.000 0.000 0.275 126 S C 0.117 174.817 174.600 0.168 0.000 1.130 126 S CA -0.582 57.692 58.200 0.123 0.000 0.855 126 S CB 1.385 64.637 63.200 0.088 0.000 1.116 126 S HN 0.222 nan 8.310 nan 0.000 0.472 127 N N 1.026 119.810 118.700 0.141 0.000 2.353 127 N HA 0.245 4.984 4.740 -0.000 0.000 0.185 127 N C 0.063 175.646 175.510 0.123 0.000 1.098 127 N CA 0.440 53.597 53.050 0.180 0.000 0.872 127 N CB 0.070 38.633 38.487 0.128 0.000 0.970 127 N HN 0.480 nan 8.380 nan 0.000 0.467 128 R N -0.776 119.763 120.500 0.065 0.000 2.919 128 R HA 0.356 4.696 4.340 -0.000 0.000 0.260 128 R C -0.317 175.970 176.300 -0.022 0.000 1.067 128 R CA -0.688 55.419 56.100 0.011 0.000 1.003 128 R CB 1.393 31.705 30.300 0.020 0.000 1.192 128 R HN -0.101 nan 8.270 nan 0.000 0.488 129 S N 0.468 116.134 115.700 -0.057 0.000 2.579 129 S HA 0.326 4.796 4.470 -0.000 0.000 0.275 129 S C -0.002 174.582 174.600 -0.027 0.000 1.345 129 S CA -0.196 57.962 58.200 -0.069 0.000 1.031 129 S CB 0.307 63.458 63.200 -0.081 0.000 0.892 129 S HN 0.320 nan 8.310 nan 0.000 0.529 130 I N 3.305 123.857 120.570 -0.029 0.000 2.689 130 I HA 0.472 4.641 4.170 -0.000 0.000 0.299 130 I C -0.656 175.431 176.117 -0.050 0.000 1.059 130 I CA -0.709 60.583 61.300 -0.013 0.000 1.055 130 I CB 1.940 39.943 38.000 0.005 0.000 1.243 130 I HN 0.514 nan 8.210 nan 0.000 0.425 131 I N 5.501 126.034 120.570 -0.062 0.000 2.404 131 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 131 I C -0.823 175.112 176.117 -0.304 0.000 0.992 131 I CA -0.800 60.387 61.300 -0.189 0.000 1.149 131 I CB 2.042 39.924 38.000 -0.196 0.000 1.315 131 I HN 0.273 nan 8.210 nan 0.000 0.446 132 L N 7.384 128.384 121.223 -0.372 0.000 2.307 132 L HA 0.488 4.828 4.340 -0.000 0.000 0.282 132 L C -0.758 175.735 176.870 -0.629 0.000 1.051 132 L CA 0.146 54.771 54.840 -0.358 0.000 0.804 132 L CB 0.584 42.528 42.059 -0.191 0.000 1.197 132 L HN 0.447 nan 8.230 nan 0.000 0.431 133 H N 3.148 121.925 119.070 -0.489 0.000 2.717 133 H HA 0.642 5.198 4.556 -0.000 0.000 0.366 133 H C -0.559 174.393 175.328 -0.626 0.000 1.132 133 H CA -0.654 54.984 56.048 -0.683 0.000 1.180 133 H CB 2.087 31.060 29.762 -1.315 0.000 1.678 133 H HN 0.801 nan 8.280 nan 0.000 0.537 134 G N 1.162 109.831 108.800 -0.218 0.000 2.470 134 G HA2 0.341 4.300 3.960 -0.000 0.000 0.320 134 G HA3 0.341 4.300 3.960 -0.000 0.000 0.320 134 G C -0.500 174.411 174.900 0.019 0.000 1.245 134 G CA -0.475 44.557 45.100 -0.112 0.000 0.935 134 G HN 0.591 nan 8.290 nan 0.000 0.476 138 D N 0.498 120.904 120.400 0.011 0.000 3.085 138 D HA 0.206 4.846 4.640 -0.000 0.000 0.243 138 D C 1.209 177.515 176.300 0.010 0.000 1.232 138 D CA 0.514 54.520 54.000 0.009 0.000 0.913 138 D CB -0.166 40.639 40.800 0.008 0.000 1.108 138 D HN 0.465 nan 8.370 nan 0.000 0.468 139 G N 0.935 109.742 108.800 0.012 0.000 2.317 139 G HA2 -0.399 3.560 3.960 -0.000 0.000 0.265 139 G HA3 -0.399 3.560 3.960 -0.000 0.000 0.265 139 G C 0.710 175.624 174.900 0.022 0.000 0.983 139 G CA 1.322 46.430 45.100 0.014 0.000 0.641 139 G HN 0.713 nan 8.290 nan 0.000 0.556 140 T N 0.167 114.734 114.554 0.021 0.000 2.734 140 T HA 0.468 4.818 4.350 -0.000 0.000 0.314 140 T C 0.276 175.003 174.700 0.045 0.000 1.057 140 T CA -0.029 62.087 62.100 0.026 0.000 1.047 140 T CB 0.266 69.144 68.868 0.017 0.000 0.991 140 T HN 0.352 nan 8.240 nan 0.000 0.540 141 I N 2.974 123.576 120.570 0.053 0.000 2.498 141 I HA 0.418 4.587 4.170 -0.000 0.000 0.290 141 I C -0.631 175.519 176.117 0.054 0.000 1.032 141 I CA -0.792 60.557 61.300 0.082 0.000 1.073 141 I CB 1.792 39.867 38.000 0.125 0.000 1.251 141 I HN 0.432 nan 8.210 nan 0.000 0.426 142 V N 5.269 125.202 119.914 0.032 0.000 2.409 142 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 142 V C 0.194 176.289 176.094 0.002 0.000 1.020 142 V CA -0.443 61.862 62.300 0.008 0.000 0.848 142 V CB 2.006 33.815 31.823 -0.023 0.000 0.990 142 V HN 0.780 nan 8.190 nan 0.000 0.430 143 T N 3.094 117.663 114.554 0.026 0.000 2.867 143 T HA 0.712 5.062 4.350 -0.000 0.000 0.282 143 T C 0.271 174.898 174.700 -0.123 0.000 1.000 143 T CA 0.291 62.379 62.100 -0.020 0.000 1.042 143 T CB 1.382 70.320 68.868 0.118 0.000 0.973 143 T HN 1.509 nan 8.240 nan 0.000 0.465 144 G N 2.516 111.171 108.800 -0.242 0.000 3.439 144 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 144 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 144 G C 0.502 175.317 174.900 -0.141 0.000 1.075 144 G CA -0.056 44.940 45.100 -0.173 0.000 0.926 144 G HN 0.683 nan 8.290 nan 0.000 0.485 145 E N 1.503 121.621 120.200 -0.138 0.000 2.136 145 E HA -0.294 4.056 4.350 -0.000 0.000 0.208 145 E C 2.386 178.948 176.600 -0.063 0.000 1.035 145 E CA 2.714 59.058 56.400 -0.094 0.000 0.838 145 E CB -0.297 29.361 29.700 -0.071 0.000 0.748 145 E HN 1.121 nan 8.360 nan 0.000 0.459 146 S N -0.980 114.687 115.700 -0.056 0.000 2.527 146 S HA 0.092 4.562 4.470 -0.000 0.000 0.222 146 S C 1.903 176.480 174.600 -0.039 0.000 0.985 146 S CA 0.621 58.798 58.200 -0.039 0.000 0.921 146 S CB 0.294 63.474 63.200 -0.033 0.000 0.772 146 S HN 0.124 nan 8.310 nan 0.000 0.529 147 S N 1.367 117.038 115.700 -0.048 0.000 2.503 147 S HA 0.337 4.807 4.470 -0.000 0.000 0.217 147 S C 1.539 176.113 174.600 -0.043 0.000 0.999 147 S CA -0.070 58.105 58.200 -0.041 0.000 0.914 147 S CB -0.314 62.861 63.200 -0.041 0.000 0.782 147 S HN 0.449 nan 8.310 nan 0.000 0.520 148 I N 2.247 122.784 120.570 -0.055 0.000 2.127 148 I HA -0.125 4.045 4.170 -0.000 0.000 0.241 148 I C -0.977 175.109 176.117 -0.050 0.000 1.075 148 I CA 1.292 62.555 61.300 -0.061 0.000 1.334 148 I CB -1.341 36.611 38.000 -0.079 0.000 1.040 148 I HN 0.183 nan 8.210 nan 0.000 0.405 149 P HA -0.102 nan 4.420 nan 0.000 0.222 149 P C 1.179 178.464 177.300 -0.024 0.000 1.153 149 P CA 1.202 64.284 63.100 -0.030 0.000 0.798 149 P CB -0.007 31.683 31.700 -0.017 0.000 0.796 150 K N -0.433 119.953 120.400 -0.024 0.000 2.504 150 K HA 0.088 4.408 4.320 -0.000 0.000 0.195 150 K C 1.819 178.408 176.600 -0.018 0.000 1.036 150 K CA 0.604 56.880 56.287 -0.019 0.000 0.984 150 K CB -0.318 32.170 32.500 -0.019 0.000 0.788 150 K HN 0.040 nan 8.250 nan 0.000 0.488 151 A N 0.430 123.237 122.820 -0.022 0.000 2.066 151 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 151 A C 1.683 179.258 177.584 -0.014 0.000 1.157 151 A CA 1.059 53.085 52.037 -0.019 0.000 0.670 151 A CB -0.528 18.457 19.000 -0.024 0.000 0.804 151 A HN 0.394 nan 8.150 nan 0.000 0.453 152 G N -0.892 107.899 108.800 -0.015 0.000 2.175 152 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.265 152 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.265 152 G C 0.399 175.295 174.900 -0.007 0.000 0.979 152 G CA 1.185 46.280 45.100 -0.009 0.000 0.663 152 G HN 0.649 nan 8.290 nan 0.000 0.533 153 K N -0.608 119.784 120.400 -0.013 0.000 2.583 153 K HA 0.652 4.972 4.320 -0.000 0.000 0.263 153 K C 0.277 176.868 176.600 -0.015 0.000 1.038 153 K CA -0.783 55.498 56.287 -0.010 0.000 1.031 153 K CB 0.911 33.404 32.500 -0.012 0.000 1.399 153 K HN 0.079 nan 8.250 nan 0.000 0.531 154 K N 1.333 121.728 120.400 -0.008 0.000 2.244 154 K HA 0.283 4.602 4.320 -0.000 0.000 0.260 154 K C -1.068 175.508 176.600 -0.040 0.000 0.951 154 K CA -0.609 55.677 56.287 -0.002 0.000 0.826 154 K CB 0.773 33.299 32.500 0.042 0.000 1.108 154 K HN 0.292 nan 8.250 nan 0.000 0.433 155 I N 4.476 124.979 120.570 -0.111 0.000 2.441 155 I HA 0.049 4.219 4.170 -0.000 0.000 0.287 155 I C 1.114 177.150 176.117 -0.135 0.000 1.049 155 I CA 0.158 61.308 61.300 -0.250 0.000 1.381 155 I CB 1.328 38.893 38.000 -0.726 0.000 1.409 155 I HN 0.656 nan 8.210 nan 0.000 0.523 156 K N 6.158 126.515 120.400 -0.072 0.000 2.244 156 K HA 0.279 4.599 4.320 -0.000 0.000 0.200 156 K C 0.311 176.955 176.600 0.075 0.000 1.052 156 K CA 0.646 56.949 56.287 0.026 0.000 0.980 156 K CB 0.468 32.985 32.500 0.028 0.000 0.838 156 K HN 0.617 nan 8.250 nan 0.000 0.481 157 R N -0.280 120.248 120.500 0.047 0.000 2.739 157 R HA 0.293 4.633 4.340 -0.000 0.000 0.266 157 R C -1.781 174.662 176.300 0.239 0.000 1.044 157 R CA -0.483 55.759 56.100 0.236 0.000 0.885 157 R CB 0.852 31.220 30.300 0.113 0.000 1.260 157 R HN -0.038 nan 8.270 nan 0.000 0.477 158 V N 0.473 120.651 119.914 0.441 0.000 2.815 158 V HA 0.948 5.068 4.120 -0.000 0.000 0.314 158 V C -0.781 175.535 176.094 0.369 0.000 1.064 158 V CA -0.665 61.765 62.300 0.217 0.000 0.952 158 V CB 1.463 33.345 31.823 0.098 0.000 1.020 158 V HN 0.732 nan 8.190 nan 0.000 0.439 159 F N 1.159 121.212 119.950 0.172 0.000 2.662 159 F HA 0.922 5.449 4.527 -0.001 0.000 0.312 159 F C -1.690 174.218 175.800 0.181 0.000 1.113 159 F CA -1.377 56.716 58.000 0.155 0.000 0.951 159 F CB 1.219 40.280 39.000 0.102 0.000 1.344 159 F HN 0.486 nan 8.300 nan 0.000 0.462 160 L N 1.082 122.511 121.223 0.344 0.000 2.334 160 L HA 0.842 5.181 4.340 -0.000 0.000 0.272 160 L C -0.152 176.906 176.870 0.313 0.000 1.020 160 L CA -0.315 54.666 54.840 0.235 0.000 0.812 160 L CB 2.042 44.187 42.059 0.144 0.000 1.264 160 L HN 0.887 nan 8.230 nan 0.000 0.439 161 T N 2.481 117.181 114.554 0.243 0.000 2.933 161 T HA 0.500 4.850 4.350 -0.000 0.000 0.305 161 T C -2.788 171.989 174.700 0.129 0.000 1.092 161 T CA -0.880 61.355 62.100 0.226 0.000 1.008 161 T CB 2.484 71.570 68.868 0.364 0.000 1.102 161 T HN 0.337 nan 8.240 nan 0.000 0.469 162 P HA 0.257 nan 4.420 nan 0.000 0.274 162 P C 0.427 177.781 177.300 0.091 0.000 1.237 162 P CA -0.385 62.770 63.100 0.093 0.000 0.793 162 P CB 1.203 32.941 31.700 0.063 0.000 0.977 163 K N 1.962 122.410 120.400 0.080 0.000 2.097 163 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 163 K C 0.774 177.405 176.600 0.052 0.000 1.049 163 K CA 2.074 58.401 56.287 0.066 0.000 0.933 163 K CB -1.155 31.369 32.500 0.041 0.000 0.717 163 K HN 0.521 nan 8.250 nan 0.000 0.442 164 D N -0.620 119.807 120.400 0.044 0.000 2.504 164 D HA 0.009 4.648 4.640 -0.000 0.000 0.243 164 D C -0.501 175.824 176.300 0.041 0.000 1.203 164 D CA -0.095 53.928 54.000 0.037 0.000 0.847 164 D CB -0.248 40.570 40.800 0.030 0.000 0.973 164 D HN -0.137 nan 8.370 nan 0.000 0.490 165 T N 0.644 115.228 114.554 0.050 0.000 2.901 165 T HA 0.204 4.553 4.350 -0.000 0.000 0.301 165 T C 0.118 174.847 174.700 0.049 0.000 1.012 165 T CA -0.183 61.948 62.100 0.051 0.000 1.135 165 T CB 0.729 69.632 68.868 0.059 0.000 0.936 165 T HN 0.126 nan 8.240 nan 0.000 0.539 166 K N 4.060 124.490 120.400 0.051 0.000 2.371 166 K HA 0.494 4.814 4.320 -0.000 0.000 0.251 166 K C -2.397 174.239 176.600 0.060 0.000 0.934 166 K CA -1.912 54.405 56.287 0.050 0.000 0.798 166 K CB 1.913 34.439 32.500 0.044 0.000 1.204 166 K HN 0.332 nan 8.250 nan 0.000 0.427 167 P HA 0.216 nan 4.420 nan 0.000 0.282 167 P C -0.749 176.591 177.300 0.066 0.000 1.287 167 P CA -0.565 62.580 63.100 0.075 0.000 0.792 167 P CB 0.780 32.527 31.700 0.080 0.000 1.163 168 L N 0.782 122.046 121.223 0.068 0.000 2.334 168 L HA 0.364 4.703 4.340 -0.000 0.000 0.277 168 L C 2.388 179.285 176.870 0.044 0.000 1.075 168 L CA -0.537 54.335 54.840 0.052 0.000 0.804 168 L CB 0.832 42.918 42.059 0.044 0.000 1.174 168 L HN 0.459 nan 8.230 nan 0.000 0.438 169 R N 1.288 121.809 120.500 0.035 0.000 2.117 169 R HA -0.215 4.125 4.340 -0.000 0.000 0.243 169 R C 1.490 177.806 176.300 0.026 0.000 1.143 169 R CA 1.894 58.012 56.100 0.030 0.000 0.968 169 R CB 0.174 30.488 30.300 0.023 0.000 0.863 169 R HN 0.681 nan 8.270 nan 0.000 0.444 170 E N -0.640 119.571 120.200 0.019 0.000 2.160 170 E HA -0.109 4.240 4.350 -0.000 0.000 0.195 170 E C 1.785 178.394 176.600 0.015 0.000 0.991 170 E CA 1.379 57.785 56.400 0.010 0.000 0.810 170 E CB -0.443 29.256 29.700 -0.002 0.000 0.742 170 E HN 0.587 nan 8.360 nan 0.000 0.466 171 G N 0.902 109.722 108.800 0.032 0.000 2.434 171 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.214 171 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.214 171 G C 1.343 176.288 174.900 0.075 0.000 1.202 171 G CA 0.504 45.638 45.100 0.056 0.000 0.788 171 G HN 0.103 nan 8.290 nan 0.000 0.539 172 L N 1.039 122.304 121.223 0.070 0.000 2.043 172 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 172 L C 2.573 179.474 176.870 0.051 0.000 1.075 172 L CA 1.959 56.838 54.840 0.066 0.000 0.752 172 L CB -1.339 40.750 42.059 0.049 0.000 0.891 172 L HN 0.454 nan 8.230 nan 0.000 0.432 173 E N -0.296 119.925 120.200 0.035 0.000 2.038 173 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 173 E C 2.205 178.817 176.600 0.020 0.000 1.000 173 E CA 1.482 57.896 56.400 0.023 0.000 0.803 173 E CB 0.059 29.768 29.700 0.015 0.000 0.750 173 E HN 0.432 nan 8.360 nan 0.000 0.448 174 A N 0.757 123.586 122.820 0.014 0.000 1.933 174 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 174 A C 2.139 179.732 177.584 0.015 0.000 1.175 174 A CA 1.298 53.334 52.037 -0.001 0.000 0.628 174 A CB -0.591 18.392 19.000 -0.030 0.000 0.814 174 A HN 0.340 nan 8.150 nan 0.000 0.444 175 I N -1.232 119.369 120.570 0.051 0.000 2.315 175 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 175 I C 2.709 178.860 176.117 0.057 0.000 1.117 175 I CA 1.304 62.656 61.300 0.087 0.000 1.404 175 I CB -0.336 37.754 38.000 0.150 0.000 1.071 175 I HN 0.361 nan 8.210 nan 0.000 0.419 176 R N 1.910 122.436 120.500 0.044 0.000 2.080 176 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 176 R C 1.980 178.293 176.300 0.023 0.000 1.137 176 R CA 1.688 57.807 56.100 0.031 0.000 0.943 176 R CB -0.088 30.227 30.300 0.025 0.000 0.846 176 R HN 0.315 nan 8.270 nan 0.000 0.431 177 K N 0.140 120.550 120.400 0.017 0.000 2.486 177 K HA 0.115 4.435 4.320 -0.000 0.000 0.194 177 K C 0.629 177.234 176.600 0.007 0.000 1.033 177 K CA 0.261 56.554 56.287 0.009 0.000 1.004 177 K CB 0.179 32.682 32.500 0.004 0.000 0.798 177 K HN 0.163 nan 8.250 nan 0.000 0.495 178 A N 1.834 124.661 122.820 0.011 0.000 2.520 178 A HA -0.063 4.257 4.320 -0.000 0.000 0.235 178 A C 0.361 177.950 177.584 0.008 0.000 1.065 178 A CA 0.106 52.147 52.037 0.007 0.000 0.764 178 A CB 0.230 19.241 19.000 0.018 0.000 1.002 178 A HN 0.128 nan 8.150 nan 0.000 0.502 179 D N 0.027 120.427 120.400 0.001 0.000 2.379 179 D HA 0.187 4.827 4.640 -0.000 0.000 0.218 179 D C -0.258 176.043 176.300 0.001 0.000 1.006 179 D CA 1.056 55.057 54.000 0.002 0.000 0.893 179 D CB 0.640 41.440 40.800 -0.002 0.000 1.019 179 D HN 0.236 nan 8.370 nan 0.000 0.503 180 V N 1.653 121.564 119.914 -0.004 0.000 2.733 180 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 180 V C -0.575 175.521 176.094 0.003 0.000 1.084 180 V CA -0.702 61.594 62.300 -0.005 0.000 0.905 180 V CB 2.952 34.759 31.823 -0.027 0.000 1.010 180 V HN -0.106 nan 8.190 nan 0.000 0.424 181 I N 4.206 124.794 120.570 0.031 0.000 2.404 181 I HA 0.568 4.738 4.170 -0.000 0.000 0.293 181 I C -0.777 175.385 176.117 0.076 0.000 0.992 181 I CA -0.924 60.422 61.300 0.077 0.000 1.149 181 I CB 2.137 40.224 38.000 0.144 0.000 1.315 181 I HN 0.283 nan 8.210 nan 0.000 0.446 182 V N 6.821 126.780 119.914 0.076 0.000 2.409 182 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 182 V C -0.013 176.175 176.094 0.158 0.000 1.020 182 V CA -0.624 61.711 62.300 0.058 0.000 0.848 182 V CB 1.715 33.517 31.823 -0.035 0.000 0.990 182 V HN 0.399 nan 8.190 nan 0.000 0.430 183 I N 4.805 125.485 120.570 0.183 0.000 2.297 183 I HA 0.706 4.876 4.170 -0.000 0.000 0.291 183 I C 0.861 177.124 176.117 0.244 0.000 1.033 183 I CA 0.556 62.003 61.300 0.245 0.000 1.253 183 I CB 0.243 38.377 38.000 0.223 0.000 1.396 183 I HN 0.933 nan 8.210 nan 0.000 0.476 184 G N 8.924 117.827 108.800 0.172 0.000 2.685 184 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.387 184 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.387 184 G C -3.075 171.804 174.900 -0.035 0.000 1.324 184 G CA -0.994 44.155 45.100 0.082 0.000 0.878 184 G HN 0.448 nan 8.290 nan 0.000 0.527 185 P HA 0.607 nan 4.420 nan 0.000 0.277 185 P C 0.574 177.877 177.300 0.006 0.000 1.271 185 P CA 0.981 64.033 63.100 -0.079 0.000 0.795 185 P CB 1.503 33.100 31.700 -0.173 0.000 1.101 186 G N -0.897 107.925 108.800 0.037 0.000 2.361 186 G HA2 0.151 4.111 3.960 -0.000 0.000 0.305 186 G HA3 0.151 4.111 3.960 -0.000 0.000 0.305 186 G C -1.214 173.724 174.900 0.062 0.000 1.367 186 G CA -0.728 44.403 45.100 0.052 0.000 0.951 186 G HN 0.425 nan 8.290 nan 0.000 0.615 187 S N -0.094 115.637 115.700 0.051 0.000 2.549 187 S HA 0.170 4.640 4.470 -0.000 0.000 0.286 187 S C 1.689 176.298 174.600 0.015 0.000 1.314 187 S CA 0.111 58.336 58.200 0.042 0.000 1.062 187 S CB 1.394 64.616 63.200 0.037 0.000 0.865 187 S HN 1.171 nan 8.310 nan 0.000 0.498 188 L N 3.453 124.658 121.223 -0.030 0.000 2.012 188 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 188 L C 1.413 178.100 176.870 -0.305 0.000 1.073 188 L CA 2.102 56.830 54.840 -0.186 0.000 0.748 188 L CB -0.551 41.285 42.059 -0.372 0.000 0.891 188 L HN 0.771 nan 8.230 nan 0.000 0.431 189 Y N -1.173 119.087 120.300 -0.067 0.000 2.503 189 Y HA 0.095 4.645 4.550 0.000 0.000 0.278 189 Y C 2.285 178.141 175.900 -0.073 0.000 1.111 189 Y CA 0.925 58.968 58.100 -0.096 0.000 1.270 189 Y CB -0.532 37.870 38.460 -0.098 0.000 1.063 189 Y HN 0.377 nan 8.280 nan 0.000 0.548 190 T N -5.637 108.969 114.554 0.088 0.000 3.044 190 T HA 0.263 4.613 4.350 -0.000 0.000 0.260 190 T C 1.300 176.017 174.700 0.028 0.000 1.019 190 T CA 0.605 62.730 62.100 0.042 0.000 0.921 190 T CB 0.133 69.019 68.868 0.030 0.000 1.053 190 T HN 0.020 nan 8.240 nan 0.000 0.533 191 S N 0.108 115.826 115.700 0.029 0.000 3.472 191 S HA 0.257 4.727 4.470 -0.000 0.000 0.247 191 S C 1.803 176.428 174.600 0.042 0.000 1.084 191 S CA 0.294 58.517 58.200 0.038 0.000 0.795 191 S CB 0.032 63.259 63.200 0.045 0.000 0.892 191 S HN 0.226 nan 8.310 nan 0.000 0.513 192 V N 3.090 123.021 119.914 0.030 0.000 2.255 192 V HA -0.028 4.091 4.120 -0.000 0.000 0.243 192 V C 2.222 178.300 176.094 -0.027 0.000 1.038 192 V CA 1.541 63.857 62.300 0.027 0.000 1.008 192 V CB -0.792 31.053 31.823 0.036 0.000 0.645 192 V HN 0.334 nan 8.190 nan 0.000 0.449 193 L N 0.716 121.893 121.223 -0.077 0.000 2.017 193 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 193 L C 0.120 176.971 176.870 -0.031 0.000 1.073 193 L CA 1.786 56.565 54.840 -0.102 0.000 0.745 193 L CB -1.812 40.133 42.059 -0.191 0.000 0.894 193 L HN 0.368 nan 8.230 nan 0.000 0.432 194 P HA -0.156 nan 4.420 nan 0.000 0.223 194 P C 0.907 178.225 177.300 0.030 0.000 1.144 194 P CA 1.363 64.475 63.100 0.021 0.000 0.783 194 P CB -0.054 31.654 31.700 0.014 0.000 0.771 195 N N 0.032 118.750 118.700 0.029 0.000 2.258 195 N HA 0.017 4.757 4.740 -0.000 0.000 0.183 195 N C 1.944 177.439 175.510 -0.026 0.000 1.029 195 N CA 0.666 53.754 53.050 0.062 0.000 0.857 195 N CB -0.645 37.925 38.487 0.138 0.000 1.008 195 N HN 0.076 nan 8.380 nan 0.000 0.433 196 L N 0.961 122.110 121.223 -0.123 0.000 2.083 196 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 196 L C 2.065 178.863 176.870 -0.119 0.000 1.083 196 L CA 0.693 55.386 54.840 -0.244 0.000 0.752 196 L CB -0.424 41.494 42.059 -0.234 0.000 0.899 196 L HN 0.160 nan 8.230 nan 0.000 0.433 197 L N -0.075 121.128 121.223 -0.033 0.000 2.642 197 L HA -0.063 4.277 4.340 -0.000 0.000 0.236 197 L C 0.616 177.507 176.870 0.034 0.000 1.169 197 L CA -0.173 54.684 54.840 0.029 0.000 0.851 197 L CB -0.354 41.759 42.059 0.090 0.000 0.968 197 L HN 0.020 nan 8.230 nan 0.000 0.453 198 V N 1.136 121.059 119.914 0.015 0.000 2.572 198 V HA 0.072 4.192 4.120 -0.000 0.000 0.291 198 V C -1.783 174.326 176.094 0.024 0.000 1.039 198 V CA -1.292 61.029 62.300 0.035 0.000 1.055 198 V CB 0.567 32.420 31.823 0.050 0.000 0.969 198 V HN 0.053 nan 8.190 nan 0.000 0.482 199 P HA 0.067 nan 4.420 nan 0.000 0.259 199 P C 0.996 178.309 177.300 0.022 0.000 1.163 199 P CA 1.780 64.897 63.100 0.028 0.000 0.760 199 P CB 0.254 31.975 31.700 0.034 0.000 0.762 200 G N 3.193 112.000 108.800 0.012 0.000 2.320 200 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.242 200 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.242 200 G C 1.021 175.922 174.900 0.002 0.000 1.033 200 G CA 0.168 45.275 45.100 0.012 0.000 0.620 200 G HN 0.428 nan 8.290 nan 0.000 0.517 201 I N 1.390 121.952 120.570 -0.014 0.000 2.142 201 I HA -0.123 4.047 4.170 -0.000 0.000 0.240 201 I C 3.067 179.122 176.117 -0.103 0.000 1.078 201 I CA 1.797 63.061 61.300 -0.059 0.000 1.343 201 I CB -1.727 36.197 38.000 -0.126 0.000 1.046 201 I HN 0.445 nan 8.210 nan 0.000 0.405 202 c N 1.500 120.040 118.600 -0.100 0.000 2.413 202 c HA -0.146 4.424 4.570 -0.000 0.000 0.276 202 c C 2.732 176.791 174.090 -0.052 0.000 1.236 202 c CA 0.886 57.159 56.329 -0.093 0.000 1.735 202 c CB -1.136 41.337 42.510 -0.061 0.000 2.031 202 c HN 0.565 nan 8.230 nan 0.000 0.474 203 E N 2.333 122.516 120.200 -0.029 0.000 2.038 203 E HA -0.208 4.141 4.350 -0.000 0.000 0.195 203 E C 2.325 178.922 176.600 -0.005 0.000 1.000 203 E CA 1.758 58.150 56.400 -0.013 0.000 0.803 203 E CB -1.122 28.575 29.700 -0.005 0.000 0.750 203 E HN 0.608 nan 8.360 nan 0.000 0.448 204 A N 1.728 124.549 122.820 0.001 0.000 1.948 204 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 204 A C 2.426 180.024 177.584 0.022 0.000 1.177 204 A CA 1.724 53.772 52.037 0.019 0.000 0.636 204 A CB -0.807 18.215 19.000 0.037 0.000 0.815 204 A HN 0.268 nan 8.150 nan 0.000 0.449 205 I N -0.822 119.751 120.570 0.005 0.000 2.233 205 I HA -0.249 3.920 4.170 -0.000 0.000 0.243 205 I C 2.433 178.554 176.117 0.007 0.000 1.093 205 I CA 1.592 62.899 61.300 0.012 0.000 1.380 205 I CB -0.388 37.592 38.000 -0.032 0.000 1.067 205 I HN 0.270 nan 8.210 nan 0.000 0.413 206 K N 0.444 120.840 120.400 -0.006 0.000 2.074 206 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 206 K C 2.154 178.756 176.600 0.004 0.000 1.048 206 K CA 1.235 57.520 56.287 -0.003 0.000 0.926 206 K CB -0.185 32.310 32.500 -0.008 0.000 0.713 206 K HN 0.285 nan 8.250 nan 0.000 0.444 207 Q N 0.706 120.510 119.800 0.007 0.000 2.297 207 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 207 Q C 0.842 176.851 176.000 0.015 0.000 0.962 207 Q CA 0.429 56.238 55.803 0.010 0.000 0.879 207 Q CB -0.041 28.704 28.738 0.011 0.000 0.947 207 Q HN 0.110 nan 8.270 nan 0.000 0.462 208 S N 0.778 116.490 115.700 0.021 0.000 2.533 208 S HA 0.055 4.525 4.470 -0.000 0.000 0.282 208 S C 1.081 175.694 174.600 0.021 0.000 1.304 208 S CA 0.064 58.280 58.200 0.026 0.000 1.063 208 S CB 0.726 63.950 63.200 0.040 0.000 0.881 208 S HN 0.400 nan 8.310 nan 0.000 0.493 209 T N 2.548 117.113 114.554 0.018 0.000 3.169 209 T HA 0.443 4.793 4.350 -0.000 0.000 0.250 209 T C 0.648 175.357 174.700 0.015 0.000 1.111 209 T CA 0.063 62.172 62.100 0.015 0.000 1.010 209 T CB -0.190 68.685 68.868 0.012 0.000 0.984 209 T HN 0.702 nan 8.240 nan 0.000 0.537 210 A N 1.625 124.457 122.820 0.020 0.000 2.313 210 A HA 0.604 4.924 4.320 -0.000 0.000 0.261 210 A C 0.501 178.096 177.584 0.019 0.000 1.090 210 A CA -0.845 51.203 52.037 0.019 0.000 0.807 210 A CB 0.194 19.209 19.000 0.024 0.000 1.055 210 A HN 0.568 nan 8.150 nan 0.000 0.492 211 R N 0.225 120.734 120.500 0.014 0.000 2.347 211 R HA 0.305 4.644 4.340 -0.000 0.000 0.304 211 R C -0.939 175.373 176.300 0.019 0.000 1.072 211 R CA 0.215 56.323 56.100 0.012 0.000 0.980 211 R CB 0.158 30.460 30.300 0.004 0.000 0.986 211 R HN 0.569 nan 8.270 nan 0.000 0.448 212 K N 3.737 124.152 120.400 0.026 0.000 2.316 212 K HA 0.293 4.612 4.320 -0.000 0.000 0.267 212 K C -1.223 175.403 176.600 0.043 0.000 1.025 212 K CA -0.650 55.661 56.287 0.040 0.000 0.896 212 K CB 2.059 34.584 32.500 0.041 0.000 1.124 212 K HN 0.253 nan 8.250 nan 0.000 0.451 213 V N 3.747 123.685 119.914 0.040 0.000 2.398 213 V HA 0.207 4.327 4.120 -0.000 0.000 0.286 213 V C -1.019 175.125 176.094 0.084 0.000 1.026 213 V CA -0.920 61.398 62.300 0.029 0.000 0.868 213 V CB 0.788 32.588 31.823 -0.038 0.000 0.982 213 V HN 0.587 nan 8.190 nan 0.000 0.443 214 Y N 5.947 126.219 120.300 -0.046 0.000 2.342 214 Y HA 0.579 5.129 4.550 -0.000 0.000 0.338 214 Y C -0.114 175.742 175.900 -0.074 0.000 0.965 214 Y CA -1.527 56.546 58.100 -0.045 0.000 1.159 214 Y CB 1.011 39.457 38.460 -0.024 0.000 1.157 214 Y HN 0.577 nan 8.280 nan 0.000 0.486 215 I N 7.609 127.910 120.570 -0.448 0.000 2.308 215 I HA 0.078 4.247 4.170 -0.000 0.000 0.293 215 I C 0.362 175.965 176.117 -0.856 0.000 1.078 215 I CA -0.180 60.789 61.300 -0.551 0.000 1.292 215 I CB -0.049 37.711 38.000 -0.400 0.000 1.423 215 I HN 0.656 nan 8.210 nan 0.000 0.493 216 C N 6.626 125.390 119.300 -0.893 0.000 2.604 216 C HA 0.208 4.667 4.460 -0.000 0.000 0.396 216 C C 0.766 175.539 174.990 -0.361 0.000 1.282 216 C CA -0.542 58.019 59.018 -0.762 0.000 2.292 216 C CB -0.289 27.142 27.740 -0.514 0.000 2.633 216 C HN 0.738 nan 8.230 nan 0.000 0.620 217 N N 1.662 120.164 118.700 -0.331 0.000 2.479 217 N HA 0.329 5.069 4.740 -0.000 0.000 0.257 217 N C -0.113 175.269 175.510 -0.213 0.000 1.232 217 N CA -0.262 52.673 53.050 -0.192 0.000 0.920 217 N CB 0.679 39.117 38.487 -0.082 0.000 1.105 217 N HN 0.535 nan 8.380 nan 0.000 0.444 221 Q N 0.743 120.556 119.800 0.022 0.000 2.323 221 Q HA 0.453 4.793 4.340 -0.000 0.000 0.271 221 Q C -0.999 175.001 176.000 -0.000 0.000 1.048 221 Q CA -0.978 54.839 55.803 0.023 0.000 0.792 221 Q CB 2.291 31.041 28.738 0.020 0.000 1.280 221 Q HN 0.696 nan 8.270 nan 0.000 0.441 222 N N 0.654 119.365 118.700 0.019 0.000 2.411 222 N HA 0.071 4.810 4.740 -0.000 0.000 0.265 222 N C 0.918 176.424 175.510 -0.007 0.000 1.266 222 N CA 2.095 55.150 53.050 0.009 0.000 0.889 222 N CB 0.265 38.763 38.487 0.018 0.000 1.069 222 N HN 0.883 nan 8.380 nan 0.000 0.476 223 G N 2.469 111.258 108.800 -0.018 0.000 2.176 223 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 223 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 223 G C 0.615 175.484 174.900 -0.052 0.000 0.979 223 G CA 0.635 45.717 45.100 -0.029 0.000 0.641 223 G HN 0.630 nan 8.290 nan 0.000 0.530 224 E N -1.391 118.770 120.200 -0.065 0.000 2.756 224 E HA 0.163 4.513 4.350 -0.000 0.000 0.192 224 E C 1.434 177.908 176.600 -0.210 0.000 1.022 224 E CA 0.784 57.148 56.400 -0.061 0.000 1.224 224 E CB 0.370 30.076 29.700 0.009 0.000 1.252 224 E HN 0.553 nan 8.360 nan 0.000 0.494 225 T N 0.372 114.715 114.554 -0.351 0.000 3.374 225 T HA 0.278 4.628 4.350 -0.000 0.000 0.267 225 T C -0.834 173.621 174.700 -0.408 0.000 0.996 225 T CA -0.588 60.969 62.100 -0.904 0.000 0.977 225 T CB -0.515 67.875 68.868 -0.796 0.000 1.149 225 T HN -0.174 nan 8.240 nan 0.000 0.517 226 D N 1.573 121.881 120.400 -0.153 0.000 2.493 226 D HA 0.413 5.053 4.640 -0.000 0.000 0.240 226 D C 1.549 177.957 176.300 0.181 0.000 1.142 226 D CA 1.326 55.346 54.000 0.033 0.000 0.872 226 D CB 0.128 40.953 40.800 0.042 0.000 1.173 226 D HN 0.471 nan 8.370 nan 0.000 0.467 227 G N 1.423 110.327 108.800 0.173 0.000 2.175 227 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.265 227 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.265 227 G C 0.041 175.116 174.900 0.290 0.000 0.979 227 G CA -0.117 45.102 45.100 0.199 0.000 0.663 227 G HN 0.592 nan 8.290 nan 0.000 0.533 228 Y N 1.947 122.293 120.300 0.077 0.000 2.511 228 Y HA 0.314 4.864 4.550 -0.001 0.000 0.332 228 Y C 1.828 177.843 175.900 0.192 0.000 1.177 228 Y CA 0.210 58.362 58.100 0.087 0.000 1.422 228 Y CB 0.681 39.092 38.460 -0.081 0.000 1.271 228 Y HN 0.328 nan 8.280 nan 0.000 0.550 229 T N -0.825 113.876 114.554 0.245 0.000 2.880 229 T HA 0.507 4.857 4.350 -0.000 0.000 0.279 229 T C 1.201 176.085 174.700 0.305 0.000 0.990 229 T CA -0.357 61.867 62.100 0.207 0.000 0.938 229 T CB 1.250 70.181 68.868 0.105 0.000 1.206 229 T HN 0.690 nan 8.240 nan 0.000 0.573 230 A N 0.882 123.799 122.820 0.162 0.000 1.877 230 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 230 A C 2.673 180.381 177.584 0.207 0.000 1.186 230 A CA 2.429 54.539 52.037 0.122 0.000 0.620 230 A CB -1.622 17.408 19.000 0.051 0.000 0.822 230 A HN 1.172 nan 8.150 nan 0.000 0.443 231 S N 0.165 115.949 115.700 0.141 0.000 2.382 231 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 231 S C 1.435 176.084 174.600 0.081 0.000 1.027 231 S CA 1.518 59.782 58.200 0.107 0.000 0.991 231 S CB -0.606 62.632 63.200 0.064 0.000 0.823 231 S HN 0.526 nan 8.310 nan 0.000 0.469 232 D N 1.406 121.829 120.400 0.039 0.000 2.149 232 D HA -0.112 4.527 4.640 -0.000 0.000 0.198 232 D C 1.799 178.062 176.300 -0.061 0.000 0.990 232 D CA 1.633 55.523 54.000 -0.184 0.000 0.839 232 D CB -0.576 39.889 40.800 -0.559 0.000 0.948 232 D HN 0.605 nan 8.370 nan 0.000 0.460 233 H N 0.468 119.602 119.070 0.107 0.000 2.293 233 H HA 0.020 4.575 4.556 -0.000 0.000 0.300 233 H C 2.223 177.584 175.328 0.055 0.000 1.082 233 H CA 0.637 56.791 56.048 0.178 0.000 1.308 233 H CB -0.437 29.497 29.762 0.286 0.000 1.375 233 H HN 0.030 nan 8.280 nan 0.000 0.495 234 L N 0.296 121.656 121.223 0.228 0.000 2.042 234 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 234 L C 2.368 179.227 176.870 -0.018 0.000 1.076 234 L CA 1.561 56.430 54.840 0.048 0.000 0.749 234 L CB -0.225 41.904 42.059 0.117 0.000 0.893 234 L HN 0.321 nan 8.230 nan 0.000 0.432 235 Q N 0.054 119.865 119.800 0.017 0.000 2.045 235 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 235 Q C 2.106 178.126 176.000 0.034 0.000 0.991 235 Q CA 2.634 58.442 55.803 0.009 0.000 0.851 235 Q CB -0.508 28.223 28.738 -0.011 0.000 0.911 235 Q HN 0.554 nan 8.270 nan 0.000 0.418 236 A N 0.121 122.970 122.820 0.048 0.000 1.948 236 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 236 A C 1.307 178.954 177.584 0.104 0.000 1.177 236 A CA 1.108 53.230 52.037 0.141 0.000 0.636 236 A CB -0.799 18.225 19.000 0.039 0.000 0.815 236 A HN 0.462 nan 8.150 nan 0.000 0.449 240 H N -0.894 118.181 119.070 0.008 0.000 2.460 240 H HA 0.329 4.884 4.556 -0.001 0.000 0.297 240 H C 1.645 176.966 175.328 -0.011 0.000 1.023 240 H CA 1.057 57.115 56.048 0.017 0.000 1.321 240 H CB 0.446 30.229 29.762 0.034 0.000 1.455 240 H HN 0.115 nan 8.280 nan 0.000 0.539 241 c N -0.140 118.512 118.600 0.087 0.000 2.700 241 c HA 0.577 5.147 4.570 -0.000 0.000 0.297 241 c C 1.044 175.130 174.090 -0.007 0.000 1.293 241 c CA 0.908 57.244 56.329 0.012 0.000 1.756 241 c CB -0.564 41.922 42.510 -0.040 0.000 2.210 241 c HN 0.865 nan 8.230 nan 0.000 0.553 242 G N 0.268 109.065 108.800 -0.006 0.000 2.603 242 G HA2 0.033 3.993 3.960 -0.000 0.000 0.686 242 G HA3 0.033 3.993 3.960 -0.000 0.000 0.686 242 G C -0.461 174.428 174.900 -0.018 0.000 1.286 242 G CA -0.361 44.732 45.100 -0.012 0.000 0.871 242 G HN 1.139 nan 8.290 nan 0.000 0.568 243 V N -1.063 118.843 119.914 -0.014 0.000 3.051 243 V HA 0.722 4.842 4.120 -0.000 0.000 0.306 243 V C 1.773 177.859 176.094 -0.013 0.000 1.083 243 V CA 0.926 63.218 62.300 -0.013 0.000 1.104 243 V CB 0.909 32.728 31.823 -0.007 0.000 1.027 243 V HN 3.046 nan 8.190 nan 0.000 0.483 244 G N 2.206 111.000 108.800 -0.010 0.000 2.132 244 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.234 244 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.234 244 G C 0.175 175.068 174.900 -0.012 0.000 0.989 244 G CA 0.514 45.610 45.100 -0.007 0.000 0.676 244 G HN 1.276 nan 8.290 nan 0.000 0.522 245 I N -0.513 120.043 120.570 -0.022 0.000 3.526 245 I HA 0.448 4.618 4.170 -0.000 0.000 0.294 245 I C 0.636 176.738 176.117 -0.024 0.000 1.229 245 I CA 0.454 61.732 61.300 -0.036 0.000 1.408 245 I CB 0.996 38.958 38.000 -0.064 0.000 1.127 245 I HN 0.052 nan 8.210 nan 0.000 0.439 246 V N 1.787 121.693 119.914 -0.014 0.000 2.638 246 V HA 0.343 4.463 4.120 -0.000 0.000 0.306 246 V C -0.055 176.055 176.094 0.026 0.000 1.052 246 V CA -0.674 61.636 62.300 0.016 0.000 0.885 246 V CB 1.723 33.556 31.823 0.017 0.000 0.999 246 V HN 0.085 nan 8.190 nan 0.000 0.424 247 D N 1.111 121.532 120.400 0.034 0.000 2.414 247 D HA 0.127 4.766 4.640 -0.000 0.000 0.237 247 D C -0.147 176.172 176.300 0.033 0.000 0.975 247 D CA 0.854 54.870 54.000 0.027 0.000 0.917 247 D CB 0.690 41.503 40.800 0.021 0.000 1.061 247 D HN 0.579 nan 8.370 nan 0.000 0.480 248 D N 0.176 120.600 120.400 0.040 0.000 2.575 248 D HA 0.369 5.009 4.640 -0.000 0.000 0.236 248 D C -0.511 175.823 176.300 0.056 0.000 1.075 248 D CA -0.489 53.533 54.000 0.037 0.000 0.860 248 D CB 2.878 43.687 40.800 0.016 0.000 1.475 248 D HN -0.031 nan 8.370 nan 0.000 0.474 249 I N 1.261 121.863 120.570 0.053 0.000 2.412 249 I HA 0.387 4.557 4.170 -0.000 0.000 0.296 249 I C -1.195 174.897 176.117 -0.042 0.000 0.987 249 I CA -0.875 60.451 61.300 0.043 0.000 1.180 249 I CB 1.575 39.638 38.000 0.105 0.000 1.340 249 I HN 0.168 nan 8.210 nan 0.000 0.455 250 L N 9.034 130.167 121.223 -0.149 0.000 2.287 250 L HA 0.636 4.976 4.340 -0.000 0.000 0.287 250 L C -0.985 175.797 176.870 -0.147 0.000 1.022 250 L CA -0.525 54.210 54.840 -0.175 0.000 0.814 250 L CB 1.366 43.221 42.059 -0.340 0.000 1.217 250 L HN 0.534 nan 8.230 nan 0.000 0.420 251 V N 1.237 121.168 119.914 0.028 0.000 2.876 251 V HA 0.442 4.561 4.120 -0.000 0.000 0.312 251 V C -0.655 175.595 176.094 0.261 0.000 1.085 251 V CA -0.772 61.574 62.300 0.078 0.000 0.945 251 V CB 1.665 33.502 31.823 0.023 0.000 1.017 251 V HN 0.790 nan 8.190 nan 0.000 0.428 252 H N 2.747 121.886 119.070 0.115 0.000 2.846 252 H HA 0.387 4.943 4.556 -0.000 0.000 0.278 252 H C 0.918 176.242 175.328 -0.007 0.000 1.117 252 H CA 0.547 56.637 56.048 0.069 0.000 1.406 252 H CB 1.424 31.148 29.762 -0.062 0.000 1.445 252 H HN 1.067 nan 8.280 nan 0.000 0.469 253 G N 4.699 113.303 108.800 -0.326 0.000 3.141 253 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.218 253 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.218 253 G C 0.159 174.907 174.900 -0.253 0.000 1.170 253 G CA -0.216 44.756 45.100 -0.213 0.000 0.769 253 G HN 0.491 nan 8.290 nan 0.000 0.546 254 E N 0.614 120.507 120.200 -0.513 0.000 2.232 254 E HA 0.402 4.751 4.350 -0.000 0.000 0.265 254 E C -2.459 174.166 176.600 0.041 0.000 1.001 254 E CA -2.226 54.063 56.400 -0.184 0.000 0.870 254 E CB 1.053 30.753 29.700 -0.001 0.000 1.175 254 E HN -0.055 nan 8.360 nan 0.000 0.407 255 P HA 0.254 nan 4.420 nan 0.000 0.274 255 P C -0.484 176.930 177.300 0.190 0.000 1.237 255 P CA -0.356 62.821 63.100 0.128 0.000 0.793 255 P CB 0.509 32.257 31.700 0.082 0.000 0.977 256 I N 0.149 120.782 120.570 0.106 0.000 2.525 256 I HA 0.220 4.389 4.170 -0.000 0.000 0.301 256 I C 0.445 176.600 176.117 0.063 0.000 0.992 256 I CA -0.230 61.105 61.300 0.059 0.000 1.162 256 I CB 1.162 39.139 38.000 -0.038 0.000 1.332 256 I HN 0.305 nan 8.210 nan 0.000 0.458 257 S N 2.356 118.096 115.700 0.066 0.000 2.549 257 S HA 0.056 4.526 4.470 -0.000 0.000 0.286 257 S C 0.532 175.164 174.600 0.052 0.000 1.314 257 S CA -0.465 57.771 58.200 0.061 0.000 1.062 257 S CB 0.423 63.660 63.200 0.062 0.000 0.865 257 S HN 0.574 nan 8.310 nan 0.000 0.498 258 D N 2.468 122.895 120.400 0.045 0.000 2.271 258 D HA -0.072 4.567 4.640 -0.000 0.000 0.207 258 D C 1.778 178.106 176.300 0.047 0.000 0.983 258 D CA 1.814 55.839 54.000 0.042 0.000 0.878 258 D CB -0.510 40.311 40.800 0.034 0.000 0.920 258 D HN 0.760 nan 8.370 nan 0.000 0.479 259 T N -0.517 114.065 114.554 0.047 0.000 2.770 259 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 259 T C 2.252 176.991 174.700 0.064 0.000 1.039 259 T CA 0.710 62.837 62.100 0.045 0.000 1.142 259 T CB -0.471 68.420 68.868 0.038 0.000 0.868 259 T HN -0.007 nan 8.240 nan 0.000 0.435 260 V N 1.545 121.510 119.914 0.086 0.000 2.261 260 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 260 V C 2.562 178.789 176.094 0.222 0.000 1.047 260 V CA 1.716 64.109 62.300 0.156 0.000 1.015 260 V CB -0.607 31.301 31.823 0.142 0.000 0.642 260 V HN 0.364 nan 8.190 nan 0.000 0.446 261 K N 0.166 120.647 120.400 0.135 0.000 2.059 261 K HA -0.274 4.046 4.320 -0.000 0.000 0.212 261 K C 2.159 178.836 176.600 0.129 0.000 1.050 261 K CA 1.957 58.313 56.287 0.115 0.000 0.927 261 K CB -0.521 32.015 32.500 0.061 0.000 0.714 261 K HN 0.470 nan 8.250 nan 0.000 0.447 262 A N 0.940 123.813 122.820 0.090 0.000 1.877 262 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 262 A C 2.050 179.666 177.584 0.054 0.000 1.186 262 A CA 1.941 54.016 52.037 0.062 0.000 0.620 262 A CB -0.592 18.432 19.000 0.040 0.000 0.822 262 A HN 0.379 nan 8.150 nan 0.000 0.443 263 K N -1.656 118.767 120.400 0.039 0.000 2.044 263 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 263 K C 1.834 178.387 176.600 -0.079 0.000 1.049 263 K CA 2.003 58.264 56.287 -0.044 0.000 0.927 263 K CB -0.386 32.051 32.500 -0.106 0.000 0.713 263 K HN 0.526 nan 8.250 nan 0.000 0.443 264 Y N 0.332 120.629 120.300 -0.006 0.000 2.293 264 Y HA -0.140 4.410 4.550 -0.001 0.000 0.291 264 Y C 2.311 178.211 175.900 0.001 0.000 1.137 264 Y CA 1.193 59.290 58.100 -0.005 0.000 1.202 264 Y CB -0.333 38.121 38.460 -0.010 0.000 0.990 264 Y HN 0.223 nan 8.280 nan 0.000 0.537 265 A N 0.276 123.184 122.820 0.147 0.000 1.940 265 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 265 A C 1.494 179.110 177.584 0.053 0.000 1.176 265 A CA 1.240 53.330 52.037 0.089 0.000 0.631 265 A CB -0.517 18.523 19.000 0.067 0.000 0.814 265 A HN 0.325 nan 8.150 nan 0.000 0.446 266 K N -0.358 120.058 120.400 0.027 0.000 2.737 266 K HA 0.231 4.551 4.320 -0.000 0.000 0.251 266 K C -0.083 176.514 176.600 -0.005 0.000 1.280 266 K CA 0.372 56.662 56.287 0.004 0.000 1.219 266 K CB -0.002 32.489 32.500 -0.015 0.000 1.587 266 K HN 0.474 nan 8.250 nan 0.000 0.279 267 E N 0.310 120.522 120.200 0.019 0.000 1.916 267 E HA -0.007 4.343 4.350 -0.000 0.000 0.163 267 E C -1.038 175.589 176.600 0.045 0.000 0.816 267 E CA -0.041 56.371 56.400 0.020 0.000 1.258 267 E CB 0.166 29.873 29.700 0.012 0.000 2.604 267 E HN 0.296 nan 8.360 nan 0.000 0.627 268 K N -0.425 120.006 120.400 0.050 0.000 3.096 268 K HA -0.198 4.122 4.320 -0.000 0.000 0.266 268 K C -0.806 175.837 176.600 0.071 0.000 1.043 268 K CA 0.765 57.084 56.287 0.052 0.000 0.758 268 K CB -1.710 30.812 32.500 0.036 0.000 1.260 268 K HN 0.201 nan 8.250 nan 0.000 0.481 269 A N 1.580 124.464 122.820 0.108 0.000 2.291 269 A HA 0.483 4.803 4.320 -0.000 0.000 0.311 269 A C -0.236 177.407 177.584 0.098 0.000 1.224 269 A CA -0.649 51.465 52.037 0.128 0.000 0.821 269 A CB 0.684 19.838 19.000 0.257 0.000 1.172 269 A HN 0.278 nan 8.150 nan 0.000 0.494 270 E N 2.522 122.754 120.200 0.053 0.000 2.235 270 E HA 0.468 4.818 4.350 -0.000 0.000 0.265 270 E C -2.662 173.931 176.600 -0.011 0.000 0.940 270 E CA -2.125 54.294 56.400 0.031 0.000 0.819 270 E CB 1.363 31.093 29.700 0.049 0.000 1.206 270 E HN 0.382 nan 8.360 nan 0.000 0.409 271 P HA -0.011 nan 4.420 nan 0.000 0.269 271 P C -0.850 176.453 177.300 0.004 0.000 1.209 271 P CA -0.149 62.922 63.100 -0.049 0.000 0.776 271 P CB 0.478 32.158 31.700 -0.032 0.000 0.876 272 V N 5.011 124.920 119.914 -0.007 0.000 2.356 272 V HA 0.111 4.230 4.120 -0.000 0.000 0.258 272 V C 0.766 176.881 176.094 0.035 0.000 1.065 272 V CA -0.159 62.161 62.300 0.034 0.000 0.935 272 V CB -0.577 31.214 31.823 -0.053 0.000 1.061 272 V HN 0.421 nan 8.190 nan 0.000 0.484 273 I N 4.904 125.511 120.570 0.062 0.000 2.683 273 I HA 0.032 4.202 4.170 -0.000 0.000 0.286 273 I C 0.267 176.416 176.117 0.054 0.000 1.175 273 I CA 0.199 61.531 61.300 0.053 0.000 1.429 273 I CB 0.949 38.983 38.000 0.057 0.000 1.371 273 I HN 0.267 nan 8.210 nan 0.000 0.569 274 V N 6.327 126.267 119.914 0.043 0.000 2.356 274 V HA 0.030 4.150 4.120 -0.000 0.000 0.258 274 V C -0.400 175.729 176.094 0.059 0.000 1.065 274 V CA -0.608 61.718 62.300 0.044 0.000 0.935 274 V CB 0.496 32.336 31.823 0.029 0.000 1.061 274 V HN 0.688 nan 8.190 nan 0.000 0.484 275 D N 4.155 124.597 120.400 0.071 0.000 2.483 275 D HA 0.131 4.771 4.640 -0.000 0.000 0.220 275 D C 1.044 177.411 176.300 0.111 0.000 1.173 275 D CA -0.519 53.537 54.000 0.094 0.000 0.964 275 D CB 0.756 41.606 40.800 0.083 0.000 1.046 275 D HN 0.331 nan 8.370 nan 0.000 0.517 276 E N 1.263 121.534 120.200 0.119 0.000 2.136 276 E HA -0.278 4.072 4.350 -0.000 0.000 0.202 276 E C 1.015 177.617 176.600 0.003 0.000 1.019 276 E CA 1.584 58.014 56.400 0.050 0.000 0.819 276 E CB -0.165 29.542 29.700 0.011 0.000 0.739 276 E HN 0.663 nan 8.360 nan 0.000 0.458 277 H N 0.243 119.323 119.070 0.016 0.000 2.333 277 H HA 0.057 4.612 4.556 -0.000 0.000 0.302 277 H C 2.089 177.426 175.328 0.016 0.000 1.075 277 H CA 1.268 57.324 56.048 0.015 0.000 1.348 277 H CB -0.070 29.699 29.762 0.012 0.000 1.393 277 H HN 0.032 nan 8.280 nan 0.000 0.509 278 K N -0.052 120.437 120.400 0.149 0.000 2.280 278 K HA -0.083 4.236 4.320 -0.000 0.000 0.202 278 K C 1.420 178.057 176.600 0.063 0.000 1.047 278 K CA 0.484 56.823 56.287 0.085 0.000 0.942 278 K CB 0.062 32.602 32.500 0.067 0.000 0.739 278 K HN 0.064 nan 8.250 nan 0.000 0.457 279 L N 1.260 122.520 121.223 0.061 0.000 2.109 279 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 279 L C 2.176 179.065 176.870 0.031 0.000 1.086 279 L CA 1.672 56.541 54.840 0.049 0.000 0.760 279 L CB -0.513 41.574 42.059 0.047 0.000 0.910 279 L HN 0.049 nan 8.230 nan 0.000 0.437 280 K N -0.575 119.833 120.400 0.013 0.000 2.062 280 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 280 K C 2.080 178.687 176.600 0.011 0.000 1.051 280 K CA 1.070 57.355 56.287 -0.004 0.000 0.941 280 K CB -0.037 32.436 32.500 -0.045 0.000 0.719 280 K HN 0.196 nan 8.250 nan 0.000 0.440 281 A N 1.185 124.020 122.820 0.026 0.000 1.986 281 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 281 A C 1.921 179.518 177.584 0.022 0.000 1.171 281 A CA 1.328 53.383 52.037 0.029 0.000 0.640 281 A CB -0.611 18.413 19.000 0.041 0.000 0.811 281 A HN 0.361 nan 8.150 nan 0.000 0.451 282 L N -0.991 120.247 121.223 0.025 0.000 2.610 282 L HA 0.140 4.480 4.340 -0.000 0.000 0.232 282 L C 1.514 178.395 176.870 0.017 0.000 1.149 282 L CA 0.436 55.288 54.840 0.021 0.000 0.872 282 L CB -0.398 41.677 42.059 0.028 0.000 0.992 282 L HN 0.593 nan 8.230 nan 0.000 0.447 283 G N 1.078 109.888 108.800 0.016 0.000 2.225 283 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.264 283 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.264 283 G C -0.014 174.895 174.900 0.015 0.000 1.060 283 G CA 0.295 45.403 45.100 0.012 0.000 0.833 283 G HN 0.299 nan 8.290 nan 0.000 0.498 284 V N -2.502 117.425 119.914 0.021 0.000 2.876 284 V HA 0.992 5.112 4.120 -0.000 0.000 0.312 284 V C 0.766 176.874 176.094 0.023 0.000 1.085 284 V CA -0.372 61.944 62.300 0.027 0.000 0.945 284 V CB 1.774 33.624 31.823 0.045 0.000 1.017 284 V HN 1.320 nan 8.190 nan 0.000 0.428 285 G N 1.410 110.223 108.800 0.022 0.000 2.539 285 G HA2 0.529 4.489 3.960 -0.000 0.000 0.258 285 G HA3 0.529 4.489 3.960 -0.000 0.000 0.258 285 G C -0.240 174.674 174.900 0.023 0.000 1.202 285 G CA -0.230 44.880 45.100 0.017 0.000 0.851 285 G HN 0.955 nan 8.290 nan 0.000 0.556 286 T N 2.007 116.573 114.554 0.019 0.000 2.809 286 T HA 0.379 4.729 4.350 -0.000 0.000 0.284 286 T C -0.162 174.562 174.700 0.040 0.000 0.992 286 T CA -0.328 61.788 62.100 0.027 0.000 0.957 286 T CB 1.141 70.021 68.868 0.020 0.000 0.942 286 T HN 0.243 nan 8.240 nan 0.000 0.439 287 I N 3.206 123.811 120.570 0.058 0.000 2.337 287 I HA 0.357 4.527 4.170 -0.000 0.000 0.285 287 I C 0.455 176.699 176.117 0.213 0.000 1.041 287 I CA -0.423 60.947 61.300 0.117 0.000 1.199 287 I CB 0.606 38.667 38.000 0.102 0.000 1.370 287 I HN 0.507 nan 8.210 nan 0.000 0.470 288 S N 5.618 121.408 115.700 0.150 0.000 2.456 288 S HA 0.615 5.085 4.470 -0.000 0.000 0.316 288 S C -0.694 173.874 174.600 -0.054 0.000 1.089 288 S CA -0.315 57.946 58.200 0.102 0.000 1.101 288 S CB 1.182 64.390 63.200 0.015 0.000 0.995 288 S HN 0.675 nan 8.310 nan 0.000 0.468 289 D N 1.738 121.939 120.400 -0.332 0.000 2.921 289 D HA 0.198 4.838 4.640 -0.000 0.000 0.329 289 D C -1.854 173.933 176.300 -0.855 0.000 1.293 289 D CA -0.489 53.073 54.000 -0.730 0.000 0.964 289 D CB 0.908 41.035 40.800 -1.122 0.000 1.435 289 D HN 0.506 nan 8.370 nan 0.000 0.548 290 Y N 1.598 121.431 120.300 -0.778 0.000 2.595 290 Y HA 0.327 4.877 4.550 -0.000 0.000 0.347 290 Y C -0.311 175.434 175.900 -0.258 0.000 1.025 290 Y CA -0.115 57.739 58.100 -0.410 0.000 1.295 290 Y CB -0.242 38.104 38.460 -0.191 0.000 1.147 290 Y HN 0.119 nan 8.280 nan 0.000 0.515 291 F N 5.011 125.040 119.950 0.130 0.000 2.772 291 F HA 0.311 4.838 4.527 -0.000 0.000 0.302 291 F C -0.073 175.650 175.800 -0.129 0.000 1.136 291 F CA -0.506 57.540 58.000 0.077 0.000 1.322 291 F CB -0.131 38.948 39.000 0.131 0.000 0.967 291 F HN 0.226 nan 8.300 nan 0.000 0.513 292 V N -0.912 118.829 119.914 -0.290 0.000 3.182 292 V HA 0.934 5.053 4.120 -0.000 0.000 0.308 292 V C -1.311 174.609 176.094 -0.291 0.000 1.240 292 V CA -1.536 60.504 62.300 -0.433 0.000 1.063 292 V CB 2.618 33.974 31.823 -0.779 0.000 1.076 292 V HN 0.041 nan 8.190 nan 0.000 0.446 293 L N -2.071 119.060 121.223 -0.153 0.000 2.592 293 L HA 0.687 5.027 4.340 -0.000 0.000 0.258 293 L C -0.825 176.046 176.870 0.001 0.000 0.926 293 L CA -0.676 54.173 54.840 0.015 0.000 0.885 293 L CB 1.596 43.710 42.059 0.093 0.000 1.380 293 L HN 0.791 nan 8.230 nan 0.000 0.415 294 E N 2.781 123.005 120.200 0.041 0.000 2.299 294 E HA 0.278 4.628 4.350 -0.000 0.000 0.272 294 E C -0.799 175.824 176.600 0.037 0.000 1.043 294 E CA -0.207 56.216 56.400 0.038 0.000 0.895 294 E CB 0.670 30.402 29.700 0.052 0.000 1.011 294 E HN 0.426 nan 8.360 nan 0.000 0.432 295 Q N 2.991 122.811 119.800 0.032 0.000 2.700 295 Q HA 0.107 4.446 4.340 -0.000 0.000 0.249 295 Q C -1.073 174.940 176.000 0.020 0.000 1.033 295 Q CA -0.210 55.609 55.803 0.027 0.000 0.804 295 Q CB 0.778 29.532 28.738 0.027 0.000 1.164 295 Q HN 0.647 nan 8.270 nan 0.000 0.500 296 D N 1.474 121.885 120.400 0.018 0.000 2.914 296 D HA -0.154 4.486 4.640 -0.000 0.000 0.226 296 D C -0.366 175.936 176.300 0.003 0.000 1.112 296 D CA 1.044 55.049 54.000 0.007 0.000 0.778 296 D CB -0.463 40.337 40.800 0.000 0.000 1.095 296 D HN 0.669 nan 8.370 nan 0.000 0.436 297 D N -2.457 117.954 120.400 0.018 0.000 3.028 297 D HA -0.203 4.436 4.640 -0.000 0.000 0.207 297 D C 0.367 176.693 176.300 0.043 0.000 1.100 297 D CA 1.361 55.378 54.000 0.027 0.000 0.995 297 D CB -1.310 39.492 40.800 0.004 0.000 1.108 297 D HN 0.548 nan 8.370 nan 0.000 0.421 298 V N -1.632 118.306 119.914 0.040 0.000 2.732 298 V HA 0.691 4.810 4.120 -0.000 0.000 0.310 298 V C 0.093 176.263 176.094 0.128 0.000 1.053 298 V CA -0.963 61.385 62.300 0.080 0.000 0.957 298 V CB 2.268 34.096 31.823 0.008 0.000 1.018 298 V HN -0.057 nan 8.190 nan 0.000 0.452 299 L N 5.113 126.458 121.223 0.203 0.000 2.264 299 L HA 0.658 4.998 4.340 -0.000 0.000 0.289 299 L C 0.501 177.345 176.870 -0.043 0.000 1.044 299 L CA 0.226 55.073 54.840 0.011 0.000 0.807 299 L CB 1.018 42.994 42.059 -0.138 0.000 1.192 299 L HN 1.043 nan 8.230 nan 0.000 0.425 300 R N 1.447 121.904 120.500 -0.070 0.000 3.024 300 R HA 0.529 4.868 4.340 -0.000 0.000 0.224 300 R C 0.120 176.341 176.300 -0.132 0.000 1.490 300 R CA -0.554 55.519 56.100 -0.044 0.000 1.057 300 R CB 0.687 30.999 30.300 0.020 0.000 1.723 300 R HN 0.484 nan 8.270 nan 0.000 0.520 301 H N -1.211 117.844 119.070 -0.025 0.000 2.506 301 H HA 0.250 4.806 4.556 -0.001 0.000 0.289 301 H C -0.480 174.864 175.328 0.026 0.000 1.009 301 H CA 0.851 56.885 56.048 -0.024 0.000 1.303 301 H CB 0.457 30.193 29.762 -0.043 0.000 1.453 301 H HN 0.753 nan 8.280 nan 0.000 0.526 302 N N -0.434 118.365 118.700 0.164 0.000 2.781 302 N HA -0.169 4.571 4.740 -0.000 0.000 0.267 302 N C 0.604 176.209 175.510 0.158 0.000 1.172 302 N CA 0.087 53.229 53.050 0.154 0.000 0.659 302 N CB -0.720 37.870 38.487 0.173 0.000 0.941 302 N HN 0.436 nan 8.380 nan 0.000 0.563 303 A N 1.698 124.587 122.820 0.114 0.000 1.948 303 A HA -0.175 4.144 4.320 -0.000 0.000 0.220 303 A C 2.176 179.814 177.584 0.091 0.000 1.177 303 A CA 2.200 54.275 52.037 0.062 0.000 0.636 303 A CB -0.474 18.559 19.000 0.054 0.000 0.815 303 A HN 0.714 nan 8.150 nan 0.000 0.449 304 S N -0.368 115.447 115.700 0.192 0.000 2.365 304 S HA -0.227 4.243 4.470 -0.000 0.000 0.221 304 S C 2.004 176.750 174.600 0.244 0.000 1.037 304 S CA 1.757 60.145 58.200 0.313 0.000 1.060 304 S CB -0.355 63.000 63.200 0.259 0.000 0.974 304 S HN 0.655 nan 8.310 nan 0.000 0.427 305 K N 0.504 121.043 120.400 0.232 0.000 2.063 305 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 305 K C 2.016 178.773 176.600 0.262 0.000 1.048 305 K CA 1.306 57.765 56.287 0.286 0.000 0.928 305 K CB -0.260 32.453 32.500 0.355 0.000 0.713 305 K HN 0.167 nan 8.250 nan 0.000 0.442 306 V N 0.138 120.115 119.914 0.105 0.000 2.283 306 V HA -0.194 3.926 4.120 -0.000 0.000 0.243 306 V C 2.096 178.045 176.094 -0.241 0.000 1.039 306 V CA 1.836 64.022 62.300 -0.190 0.000 1.016 306 V CB -0.285 31.392 31.823 -0.244 0.000 0.650 306 V HN 0.275 nan 8.190 nan 0.000 0.449 307 S N -0.573 114.958 115.700 -0.282 0.000 2.383 307 S HA -0.280 4.189 4.470 -0.000 0.000 0.229 307 S C 1.985 176.226 174.600 -0.599 0.000 1.030 307 S CA 1.901 59.763 58.200 -0.562 0.000 1.002 307 S CB -0.287 62.327 63.200 -0.977 0.000 0.829 307 S HN 0.697 nan 8.310 nan 0.000 0.467 308 E N 0.929 120.930 120.200 -0.331 0.000 2.077 308 E HA -0.122 4.227 4.350 -0.000 0.000 0.193 308 E C 2.156 178.732 176.600 -0.040 0.000 0.989 308 E CA 1.013 57.377 56.400 -0.060 0.000 0.800 308 E CB -0.224 29.583 29.700 0.178 0.000 0.746 308 E HN 0.492 nan 8.360 nan 0.000 0.452 309 A N 1.386 124.189 122.820 -0.029 0.000 1.873 309 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 309 A C 2.268 179.801 177.584 -0.085 0.000 1.186 309 A CA 1.493 53.521 52.037 -0.015 0.000 0.616 309 A CB -0.926 18.075 19.000 0.000 0.000 0.823 309 A HN 0.533 nan 8.150 nan 0.000 0.442 310 I N -2.837 117.636 120.570 -0.163 0.000 2.567 310 I HA -0.046 4.123 4.170 -0.000 0.000 0.257 310 I C 1.122 177.171 176.117 -0.113 0.000 1.184 310 I CA 1.231 62.442 61.300 -0.148 0.000 1.451 310 I CB -0.242 37.646 38.000 -0.186 0.000 1.089 310 I HN 0.144 nan 8.210 nan 0.000 0.441 311 L N 1.798 122.945 121.223 -0.126 0.000 2.737 311 L HA 0.314 4.654 4.340 -0.000 0.000 0.236 311 L C 0.077 176.931 176.870 -0.027 0.000 1.219 311 L CA 0.040 54.832 54.840 -0.081 0.000 1.021 311 L CB -0.777 41.218 42.059 -0.106 0.000 1.291 311 L HN 0.384 nan 8.230 nan 0.000 0.470 312 E N 0.000 120.186 120.200 -0.024 0.000 2.725 312 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 312 E CA 0.000 56.401 56.400 0.002 0.000 0.976 312 E CB 0.000 29.705 29.700 0.008 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440