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 1gcu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDAEPKRKFG VVVVGVGRAG SVRLRDLKDP RSAAFLNLIG FVSRRELGSL DATA SEQUENCE DEVRQISLED ALRSQEIDVA YICSESSSHE DYIRQFLQAG KHVLVEYPMT DATA SEQUENCE LSFAAAQELW ELAAQKGRVL HEEHVELLME EFEFLRREVL GKELLKGSLR DATA SEQUENCE FTASPLEEER FGFPAFSGIS RLTWLVSLFG ELSLISATLE ERKEDQYMKM DATA SEQUENCE TVQLETQNKG LLSWIEEKGP GLKRNRYVNF QFTSGSLEEV PSVGVNKNIF DATA SEQUENCE LKDQDIFVQK LLDQVSAEDL AAEKKRIMHC LGLASDIQKL CH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 D N 0.564 120.964 120.400 -0.001 0.000 2.859 2 D HA 0.761 5.401 4.640 -0.001 0.000 0.223 2 D C 0.252 176.550 176.300 -0.004 0.000 1.218 2 D CA -0.190 53.808 54.000 -0.003 0.000 0.850 2 D CB 2.154 42.952 40.800 -0.004 0.000 1.656 2 D HN 0.714 nan 8.370 nan 0.000 0.484 3 A N 2.875 125.693 122.820 -0.003 0.000 2.209 3 A HA 0.035 4.354 4.320 -0.001 0.000 0.212 3 A C 0.879 178.460 177.584 -0.006 0.000 1.158 3 A CA 0.381 52.416 52.037 -0.004 0.000 0.742 3 A CB -0.404 18.595 19.000 -0.002 0.000 0.790 3 A HN 0.592 nan 8.150 nan 0.000 0.472 4 E N 1.382 121.577 120.200 -0.008 0.000 2.344 4 E HA 0.261 4.610 4.350 -0.001 0.000 0.270 4 E C -2.329 174.262 176.600 -0.015 0.000 1.021 4 E CA -2.021 54.373 56.400 -0.010 0.000 0.887 4 E CB 0.453 30.148 29.700 -0.009 0.000 0.997 4 E HN 0.134 nan 8.360 nan 0.000 0.429 5 P HA -0.090 nan 4.420 nan 0.000 0.264 5 P C -1.067 176.211 177.300 -0.036 0.000 1.183 5 P CA 0.460 63.544 63.100 -0.027 0.000 0.763 5 P CB 0.292 31.978 31.700 -0.025 0.000 0.807 6 K N 2.549 122.917 120.400 -0.055 0.000 2.123 6 K HA 0.407 4.727 4.320 -0.001 0.000 0.248 6 K C 0.404 176.949 176.600 -0.093 0.000 0.969 6 K CA -0.811 55.438 56.287 -0.064 0.000 0.882 6 K CB 1.552 34.014 32.500 -0.064 0.000 1.080 6 K HN 0.176 nan 8.250 nan 0.000 0.441 7 R N 0.591 121.050 120.500 -0.069 0.000 2.200 7 R HA 0.077 4.417 4.340 -0.001 0.000 0.208 7 R C 0.190 176.443 176.300 -0.078 0.000 1.033 7 R CA 0.671 56.739 56.100 -0.053 0.000 1.000 7 R CB -0.070 30.224 30.300 -0.010 0.000 0.906 7 R HN 0.490 nan 8.270 nan 0.000 0.462 8 K N 0.107 120.436 120.400 -0.117 0.000 2.378 8 K HA 0.382 4.702 4.320 -0.001 0.000 0.244 8 K C -1.028 175.423 176.600 -0.247 0.000 1.039 8 K CA -0.885 55.338 56.287 -0.108 0.000 0.863 8 K CB 1.486 34.005 32.500 0.033 0.000 1.326 8 K HN -0.224 nan 8.250 nan 0.000 0.460 9 F N 0.452 120.450 119.950 0.081 0.000 2.404 9 F HA 0.349 4.875 4.527 -0.001 0.000 0.339 9 F C 1.061 176.891 175.800 0.050 0.000 1.105 9 F CA -0.457 57.583 58.000 0.066 0.000 1.087 9 F CB 1.528 40.568 39.000 0.066 0.000 1.143 9 F HN 0.529 nan 8.300 nan 0.000 0.491 10 G N 2.190 111.112 108.800 0.203 0.000 2.370 10 G HA2 0.501 4.461 3.960 -0.001 0.000 0.272 10 G HA3 0.501 4.461 3.960 -0.001 0.000 0.272 10 G C -1.110 173.838 174.900 0.081 0.000 1.208 10 G CA -0.377 44.788 45.100 0.109 0.000 0.856 10 G HN 0.478 nan 8.290 nan 0.000 0.500 11 V N 2.421 122.327 119.914 -0.013 0.000 2.555 11 V HA 0.551 4.671 4.120 -0.001 0.000 0.302 11 V C -0.180 175.817 176.094 -0.163 0.000 1.038 11 V CA -0.867 61.340 62.300 -0.154 0.000 0.887 11 V CB 1.724 33.328 31.823 -0.365 0.000 0.991 11 V HN 0.564 nan 8.190 nan 0.000 0.434 12 V N 5.674 125.467 119.914 -0.201 0.000 2.495 12 V HA 0.631 4.750 4.120 -0.001 0.000 0.298 12 V C -0.634 175.321 176.094 -0.233 0.000 1.031 12 V CA -0.299 61.909 62.300 -0.155 0.000 0.871 12 V CB 2.183 33.952 31.823 -0.090 0.000 0.988 12 V HN 0.639 nan 8.190 nan 0.000 0.432 13 V N 7.157 126.998 119.914 -0.122 0.000 2.370 13 V HA 0.447 4.566 4.120 -0.001 0.000 0.279 13 V C -0.207 175.846 176.094 -0.069 0.000 1.029 13 V CA -0.470 61.776 62.300 -0.090 0.000 0.870 13 V CB 1.739 33.543 31.823 -0.031 0.000 0.984 13 V HN 0.661 nan 8.190 nan 0.000 0.451 14 V N 4.321 124.131 119.914 -0.174 0.000 2.311 14 V HA 0.848 4.968 4.120 -0.001 0.000 0.275 14 V C 0.542 176.521 176.094 -0.191 0.000 1.022 14 V CA 0.155 62.308 62.300 -0.245 0.000 0.830 14 V CB 0.657 32.170 31.823 -0.517 0.000 1.012 14 V HN 1.271 nan 8.190 nan 0.000 0.452 15 G N 3.730 112.488 108.800 -0.069 0.000 3.338 15 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.686 15 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.686 15 G C -0.838 174.055 174.900 -0.012 0.000 1.053 15 G CA -0.440 44.654 45.100 -0.011 0.000 0.852 15 G HN 1.026 nan 8.290 nan 0.000 0.545 16 V N 3.245 123.158 119.914 -0.001 0.000 2.454 16 V HA 0.669 4.788 4.120 -0.001 0.000 0.255 16 V C 1.314 177.376 176.094 -0.053 0.000 1.009 16 V CA 0.318 62.584 62.300 -0.057 0.000 1.149 16 V CB 0.225 31.973 31.823 -0.126 0.000 1.418 16 V HN 1.367 nan 8.190 nan 0.000 0.567 17 G N 0.998 109.777 108.800 -0.035 0.000 2.666 17 G HA2 0.254 4.213 3.960 -0.001 0.000 0.207 17 G HA3 0.254 4.213 3.960 -0.001 0.000 0.207 17 G C 0.862 175.721 174.900 -0.067 0.000 1.481 17 G CA -0.427 44.656 45.100 -0.027 0.000 1.071 17 G HN 0.339 nan 8.290 nan 0.000 0.572 18 R N -0.509 119.950 120.500 -0.069 0.000 2.081 18 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 18 R C 2.855 179.055 176.300 -0.166 0.000 1.131 18 R CA 1.402 57.444 56.100 -0.096 0.000 0.960 18 R CB -0.567 29.688 30.300 -0.075 0.000 0.856 18 R HN 0.419 nan 8.270 nan 0.000 0.436 19 A N 0.707 123.413 122.820 -0.189 0.000 1.873 19 A HA -0.057 4.263 4.320 -0.001 0.000 0.215 19 A C 2.418 179.826 177.584 -0.292 0.000 1.186 19 A CA 1.685 53.527 52.037 -0.324 0.000 0.616 19 A CB -1.074 17.774 19.000 -0.253 0.000 0.823 19 A HN 0.454 nan 8.150 nan 0.000 0.442 20 G N -0.868 107.827 108.800 -0.174 0.000 2.422 20 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.218 20 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.218 20 G C 1.926 176.740 174.900 -0.144 0.000 1.146 20 G CA 1.550 46.570 45.100 -0.134 0.000 0.769 20 G HN 0.599 nan 8.290 nan 0.000 0.547 21 S N -0.400 115.209 115.700 -0.151 0.000 2.383 21 S HA -0.073 4.396 4.470 -0.001 0.000 0.227 21 S C 2.450 176.966 174.600 -0.139 0.000 1.026 21 S CA 1.437 59.550 58.200 -0.144 0.000 0.981 21 S CB -0.204 62.922 63.200 -0.123 0.000 0.818 21 S HN 0.106 nan 8.310 nan 0.000 0.472 22 V N 2.514 122.314 119.914 -0.190 0.000 2.358 22 V HA -0.057 4.062 4.120 -0.001 0.000 0.246 22 V C 2.862 178.861 176.094 -0.158 0.000 1.047 22 V CA 1.510 63.689 62.300 -0.202 0.000 1.035 22 V CB -0.626 30.962 31.823 -0.392 0.000 0.658 22 V HN 0.385 nan 8.190 nan 0.000 0.452 23 R N -0.148 120.247 120.500 -0.175 0.000 2.081 23 R HA -0.039 4.300 4.340 -0.001 0.000 0.235 23 R C 2.193 178.502 176.300 0.014 0.000 1.131 23 R CA 1.288 57.370 56.100 -0.030 0.000 0.960 23 R CB -0.945 29.392 30.300 0.062 0.000 0.856 23 R HN 0.433 nan 8.270 nan 0.000 0.436 24 L N 0.522 121.718 121.223 -0.044 0.000 2.046 24 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 24 L C 2.893 179.740 176.870 -0.037 0.000 1.077 24 L CA 1.258 56.066 54.840 -0.054 0.000 0.747 24 L CB -0.466 41.526 42.059 -0.112 0.000 0.896 24 L HN 0.144 nan 8.230 nan 0.000 0.432 25 R N 0.526 120.999 120.500 -0.044 0.000 2.081 25 R HA -0.197 4.142 4.340 -0.001 0.000 0.235 25 R C 1.573 177.876 176.300 0.005 0.000 1.131 25 R CA 2.119 58.204 56.100 -0.025 0.000 0.960 25 R CB -0.421 29.861 30.300 -0.029 0.000 0.856 25 R HN 0.326 nan 8.270 nan 0.000 0.436 26 D N 0.814 121.227 120.400 0.021 0.000 2.219 26 D HA -0.093 4.546 4.640 -0.001 0.000 0.205 26 D C 1.927 178.267 176.300 0.067 0.000 0.970 26 D CA 0.671 54.706 54.000 0.058 0.000 0.851 26 D CB -0.117 40.738 40.800 0.091 0.000 0.943 26 D HN 0.274 nan 8.370 nan 0.000 0.488 27 L N -0.079 121.177 121.223 0.056 0.000 2.362 27 L HA -0.090 4.250 4.340 -0.001 0.000 0.219 27 L C 1.779 178.667 176.870 0.030 0.000 1.134 27 L CA 0.839 55.709 54.840 0.050 0.000 0.807 27 L CB -0.015 42.055 42.059 0.019 0.000 0.927 27 L HN -0.126 nan 8.230 nan 0.000 0.447 28 K N -0.472 119.939 120.400 0.019 0.000 2.444 28 K HA 0.001 4.320 4.320 -0.001 0.000 0.193 28 K C 0.060 176.668 176.600 0.013 0.000 1.024 28 K CA -0.028 56.265 56.287 0.010 0.000 1.077 28 K CB 0.013 32.514 32.500 0.001 0.000 0.833 28 K HN 0.107 nan 8.250 nan 0.000 0.517 29 D N 0.451 120.866 120.400 0.025 0.000 2.350 29 D HA 0.024 4.664 4.640 -0.001 0.000 0.249 29 D C -1.458 174.849 176.300 0.011 0.000 1.119 29 D CA -2.023 51.991 54.000 0.023 0.000 0.886 29 D CB 1.115 41.939 40.800 0.040 0.000 1.195 29 D HN -0.134 nan 8.370 nan 0.000 0.437 30 P HA -0.257 nan 4.420 nan 0.000 0.212 30 P C 1.216 178.487 177.300 -0.048 0.000 1.174 30 P CA 1.340 64.427 63.100 -0.022 0.000 0.934 30 P CB 0.206 31.894 31.700 -0.019 0.000 0.791 31 R N -0.196 120.279 120.500 -0.042 0.000 2.120 31 R HA -0.084 4.255 4.340 -0.001 0.000 0.234 31 R C 2.738 178.983 176.300 -0.092 0.000 1.123 31 R CA 1.758 57.809 56.100 -0.081 0.000 0.975 31 R CB -0.744 29.538 30.300 -0.031 0.000 0.866 31 R HN 0.284 nan 8.270 nan 0.000 0.446 32 S N -0.362 115.338 115.700 0.000 0.000 2.447 32 S HA -0.044 4.426 4.470 -0.001 0.000 0.233 32 S C 1.895 176.518 174.600 0.039 0.000 1.006 32 S CA 0.932 59.173 58.200 0.068 0.000 0.957 32 S CB 0.063 63.325 63.200 0.104 0.000 0.773 32 S HN 0.377 nan 8.310 nan 0.000 0.507 33 A N 0.707 123.517 122.820 -0.017 0.000 2.167 33 A HA 0.577 4.896 4.320 -0.001 0.000 0.214 33 A C 2.298 179.830 177.584 -0.087 0.000 1.151 33 A CA 1.006 53.029 52.037 -0.023 0.000 0.735 33 A CB -0.957 18.029 19.000 -0.024 0.000 0.802 33 A HN 0.823 nan 8.150 nan 0.000 0.467 34 A N -1.392 121.289 122.820 -0.231 0.000 2.066 34 A HA 0.171 4.490 4.320 -0.001 0.000 0.218 34 A C 1.582 178.917 177.584 -0.415 0.000 1.157 34 A CA 1.108 52.892 52.037 -0.422 0.000 0.670 34 A CB -0.484 18.077 19.000 -0.732 0.000 0.804 34 A HN 0.561 nan 8.150 nan 0.000 0.453 35 F N -1.698 118.295 119.950 0.072 0.000 2.746 35 F HA 0.419 4.946 4.527 -0.001 0.000 0.313 35 F C 0.047 175.951 175.800 0.173 0.000 1.095 35 F CA -0.407 57.662 58.000 0.114 0.000 1.224 35 F CB 0.573 39.675 39.000 0.170 0.000 1.060 35 F HN -0.084 nan 8.300 nan 0.000 0.584 36 L N 0.399 121.789 121.223 0.279 0.000 2.371 36 L HA 0.449 4.789 4.340 -0.001 0.000 0.262 36 L C -1.232 175.707 176.870 0.115 0.000 1.006 36 L CA -0.975 54.004 54.840 0.230 0.000 0.818 36 L CB 2.382 44.575 42.059 0.223 0.000 1.354 36 L HN 0.037 nan 8.230 nan 0.000 0.415 37 N N 0.970 119.721 118.700 0.085 0.000 2.336 37 N HA 0.498 5.237 4.740 -0.001 0.000 0.290 37 N C -1.376 174.141 175.510 0.012 0.000 1.058 37 N CA -0.866 52.207 53.050 0.039 0.000 0.865 37 N CB 1.848 40.354 38.487 0.032 0.000 1.581 37 N HN 0.431 nan 8.380 nan 0.000 0.480 38 L N 2.858 124.078 121.223 -0.004 0.000 2.462 38 L HA 0.262 4.601 4.340 -0.001 0.000 0.272 38 L C 0.093 176.966 176.870 0.005 0.000 1.166 38 L CA 0.156 54.984 54.840 -0.019 0.000 0.880 38 L CB 0.137 42.191 42.059 -0.008 0.000 1.142 38 L HN 0.794 nan 8.230 nan 0.000 0.473 39 I N 3.588 124.159 120.570 0.001 0.000 3.172 39 I HA 0.409 4.578 4.170 -0.001 0.000 0.278 39 I C 1.045 177.172 176.117 0.017 0.000 1.174 39 I CA 0.840 62.147 61.300 0.012 0.000 1.445 39 I CB -0.814 37.193 38.000 0.012 0.000 1.175 39 I HN 0.719 nan 8.210 nan 0.000 0.447 40 G N 0.984 109.800 108.800 0.026 0.000 2.430 40 G HA2 0.482 4.441 3.960 -0.001 0.000 0.300 40 G HA3 0.482 4.441 3.960 -0.001 0.000 0.300 40 G C -1.902 173.052 174.900 0.090 0.000 1.330 40 G CA -0.481 44.631 45.100 0.020 0.000 0.813 40 G HN 0.036 nan 8.290 nan 0.000 0.487 41 F N -1.502 118.425 119.950 -0.037 0.000 2.631 41 F HA 0.832 5.359 4.527 -0.001 0.000 0.308 41 F C -1.184 174.599 175.800 -0.028 0.000 1.097 41 F CA -1.438 56.530 58.000 -0.053 0.000 0.952 41 F CB 1.698 40.665 39.000 -0.055 0.000 1.307 41 F HN 0.450 nan 8.300 nan 0.000 0.450 42 V N 1.935 121.893 119.914 0.073 0.000 2.555 42 V HA 0.796 4.916 4.120 -0.001 0.000 0.302 42 V C -0.607 175.571 176.094 0.141 0.000 1.038 42 V CA -0.405 61.904 62.300 0.015 0.000 0.887 42 V CB 1.469 33.302 31.823 0.018 0.000 0.991 42 V HN 1.021 nan 8.190 nan 0.000 0.434 43 S N 2.978 118.760 115.700 0.137 0.000 2.550 43 S HA 0.526 4.996 4.470 -0.001 0.000 0.270 43 S C 0.297 174.969 174.600 0.120 0.000 1.145 43 S CA -0.697 57.600 58.200 0.162 0.000 0.852 43 S CB 2.043 65.394 63.200 0.252 0.000 1.119 43 S HN 0.669 nan 8.310 nan 0.000 0.465 44 R N 0.820 121.387 120.500 0.112 0.000 2.236 44 R HA 0.223 4.562 4.340 -0.001 0.000 0.208 44 R C 0.549 176.893 176.300 0.074 0.000 1.036 44 R CA 0.724 56.879 56.100 0.091 0.000 1.001 44 R CB 0.151 30.503 30.300 0.087 0.000 0.896 44 R HN 0.427 nan 8.270 nan 0.000 0.464 45 R N 0.328 120.878 120.500 0.084 0.000 2.643 45 R HA 0.164 4.504 4.340 -0.001 0.000 0.272 45 R C -0.461 175.893 176.300 0.091 0.000 0.995 45 R CA -0.743 55.401 56.100 0.073 0.000 1.032 45 R CB 0.925 31.264 30.300 0.064 0.000 1.126 45 R HN -0.142 nan 8.270 nan 0.000 0.505 46 E N 2.892 123.135 120.200 0.072 0.000 1.941 46 E HA 0.062 4.411 4.350 -0.001 0.000 0.275 46 E C 0.270 176.927 176.600 0.095 0.000 1.113 46 E CA 0.116 56.561 56.400 0.075 0.000 0.878 46 E CB 0.537 30.266 29.700 0.049 0.000 1.070 46 E HN 0.501 nan 8.360 nan 0.000 0.399 47 L N 0.693 122.013 121.223 0.161 0.000 2.425 47 L HA 0.221 4.561 4.340 -0.001 0.000 0.215 47 L C 1.718 178.710 176.870 0.204 0.000 1.065 47 L CA 0.428 55.372 54.840 0.174 0.000 0.842 47 L CB -0.086 42.093 42.059 0.200 0.000 1.033 47 L HN 0.674 nan 8.230 nan 0.000 0.474 48 G N 0.202 109.134 108.800 0.220 0.000 3.548 48 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.224 48 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.224 48 G C 0.458 175.467 174.900 0.182 0.000 1.351 48 G CA 0.376 45.558 45.100 0.138 0.000 0.905 48 G HN 0.316 nan 8.290 nan 0.000 0.561 49 S N 0.025 115.873 115.700 0.247 0.000 2.689 49 S HA 0.671 5.140 4.470 -0.001 0.000 0.274 49 S C -0.669 174.040 174.600 0.180 0.000 1.176 49 S CA -0.604 57.739 58.200 0.239 0.000 1.014 49 S CB 1.208 64.477 63.200 0.115 0.000 1.071 49 S HN 0.690 nan 8.310 nan 0.000 0.478 50 L N 2.416 123.762 121.223 0.205 0.000 2.386 50 L HA 0.561 4.901 4.340 -0.001 0.000 0.271 50 L C -0.448 176.428 176.870 0.009 0.000 0.993 50 L CA -0.891 53.925 54.840 -0.040 0.000 0.819 50 L CB 1.632 43.447 42.059 -0.406 0.000 1.294 50 L HN 0.531 nan 8.230 nan 0.000 0.414 51 D N 1.961 122.349 120.400 -0.021 0.000 2.737 51 D HA -0.217 4.422 4.640 -0.001 0.000 0.233 51 D C 0.644 176.960 176.300 0.027 0.000 1.155 51 D CA 1.347 55.344 54.000 -0.004 0.000 0.667 51 D CB -0.525 40.264 40.800 -0.018 0.000 1.060 51 D HN 0.821 nan 8.370 nan 0.000 0.427 52 E N -3.492 116.731 120.200 0.039 0.000 3.916 52 E HA -0.255 4.095 4.350 -0.001 0.000 0.331 52 E C 0.291 176.928 176.600 0.062 0.000 0.729 52 E CA 1.286 57.712 56.400 0.043 0.000 1.222 52 E CB -1.008 28.707 29.700 0.026 0.000 1.633 52 E HN 0.579 nan 8.360 nan 0.000 0.437 53 V N -1.579 118.395 119.914 0.100 0.000 2.612 53 V HA 0.629 4.749 4.120 -0.001 0.000 0.301 53 V C 0.610 176.790 176.094 0.144 0.000 1.046 53 V CA -0.900 61.463 62.300 0.106 0.000 0.946 53 V CB 1.984 33.875 31.823 0.113 0.000 1.003 53 V HN 0.045 nan 8.190 nan 0.000 0.459 54 R N 2.375 122.897 120.500 0.038 0.000 2.539 54 R HA 0.260 4.600 4.340 -0.001 0.000 0.275 54 R C 0.084 176.211 176.300 -0.288 0.000 1.077 54 R CA -0.247 55.831 56.100 -0.037 0.000 1.097 54 R CB 1.065 31.333 30.300 -0.053 0.000 1.018 54 R HN 0.991 nan 8.270 nan 0.000 0.483 55 Q N 3.030 122.538 119.800 -0.487 0.000 2.352 55 Q HA 0.261 4.600 4.340 -0.001 0.000 0.260 55 Q C -0.311 175.384 176.000 -0.509 0.000 0.976 55 Q CA -0.040 55.112 55.803 -1.084 0.000 0.881 55 Q CB 0.620 28.929 28.738 -0.716 0.000 1.235 55 Q HN 0.602 nan 8.270 nan 0.000 0.419 56 I N -0.252 120.038 120.570 -0.467 0.000 3.002 56 I HA 0.600 4.770 4.170 -0.001 0.000 0.310 56 I C -0.405 175.628 176.117 -0.139 0.000 1.087 56 I CA -1.143 60.026 61.300 -0.219 0.000 1.017 56 I CB 2.161 40.072 38.000 -0.148 0.000 1.226 56 I HN 0.705 nan 8.210 nan 0.000 0.443 57 S N 3.100 118.758 115.700 -0.071 0.000 2.603 57 S HA 0.192 4.662 4.470 -0.001 0.000 0.268 57 S C 0.813 175.420 174.600 0.011 0.000 1.317 57 S CA -0.638 57.547 58.200 -0.025 0.000 1.012 57 S CB 1.606 64.794 63.200 -0.020 0.000 0.926 57 S HN 0.823 nan 8.310 nan 0.000 0.539 58 L N 1.245 122.497 121.223 0.049 0.000 2.042 58 L HA -0.047 4.292 4.340 -0.001 0.000 0.210 58 L C 2.286 179.152 176.870 -0.006 0.000 1.076 58 L CA 1.973 56.864 54.840 0.084 0.000 0.749 58 L CB -1.334 40.810 42.059 0.143 0.000 0.893 58 L HN 0.906 nan 8.230 nan 0.000 0.432 59 E N -0.353 119.835 120.200 -0.020 0.000 2.085 59 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 59 E C 1.876 178.451 176.600 -0.041 0.000 0.994 59 E CA 1.607 57.979 56.400 -0.047 0.000 0.801 59 E CB -0.196 29.484 29.700 -0.033 0.000 0.743 59 E HN 0.546 nan 8.360 nan 0.000 0.453 60 D N -0.079 120.308 120.400 -0.022 0.000 2.144 60 D HA -0.084 4.555 4.640 -0.001 0.000 0.200 60 D C 1.867 178.171 176.300 0.007 0.000 0.978 60 D CA 1.251 55.242 54.000 -0.015 0.000 0.833 60 D CB -0.277 40.510 40.800 -0.023 0.000 0.961 60 D HN 0.188 nan 8.370 nan 0.000 0.470 61 A N 0.573 123.417 122.820 0.040 0.000 1.902 61 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 61 A C 2.365 180.019 177.584 0.117 0.000 1.181 61 A CA 0.938 53.059 52.037 0.139 0.000 0.623 61 A CB -0.765 18.422 19.000 0.313 0.000 0.818 61 A HN 0.215 nan 8.150 nan 0.000 0.443 62 L N -1.131 120.044 121.223 -0.080 0.000 2.046 62 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 62 L C 2.821 179.647 176.870 -0.074 0.000 1.077 62 L CA 1.502 56.215 54.840 -0.211 0.000 0.747 62 L CB -0.433 41.422 42.059 -0.341 0.000 0.896 62 L HN 0.344 nan 8.230 nan 0.000 0.432 63 R N -0.676 119.797 120.500 -0.045 0.000 2.119 63 R HA 0.008 4.347 4.340 -0.001 0.000 0.222 63 R C 1.263 177.564 176.300 0.002 0.000 1.088 63 R CA 0.258 56.344 56.100 -0.023 0.000 0.984 63 R CB -0.218 30.068 30.300 -0.024 0.000 0.884 63 R HN 0.122 nan 8.270 nan 0.000 0.447 64 S N 1.358 117.069 115.700 0.018 0.000 2.515 64 S HA -0.038 4.431 4.470 -0.001 0.000 0.285 64 S C 0.895 175.519 174.600 0.040 0.000 1.265 64 S CA -0.327 57.890 58.200 0.028 0.000 1.079 64 S CB 0.722 63.944 63.200 0.036 0.000 0.877 64 S HN 0.140 nan 8.310 nan 0.000 0.493 65 Q N 2.974 122.792 119.800 0.030 0.000 2.403 65 Q HA 0.105 4.444 4.340 -0.001 0.000 0.203 65 Q C 1.134 177.160 176.000 0.042 0.000 0.932 65 Q CA 0.389 56.213 55.803 0.035 0.000 0.945 65 Q CB 0.139 28.891 28.738 0.023 0.000 1.045 65 Q HN 0.754 nan 8.270 nan 0.000 0.511 66 E N 0.047 120.271 120.200 0.040 0.000 2.371 66 E HA 0.064 4.414 4.350 -0.001 0.000 0.194 66 E C 0.377 177.012 176.600 0.059 0.000 1.012 66 E CA 0.203 56.627 56.400 0.040 0.000 0.860 66 E CB 0.602 30.319 29.700 0.027 0.000 0.811 66 E HN 0.342 nan 8.360 nan 0.000 0.502 67 I N 2.383 122.996 120.570 0.073 0.000 2.315 67 I HA 0.054 4.224 4.170 -0.001 0.000 0.291 67 I C 0.778 176.971 176.117 0.128 0.000 1.006 67 I CA -0.191 61.164 61.300 0.093 0.000 1.265 67 I CB 1.080 39.139 38.000 0.100 0.000 1.387 67 I HN -0.222 nan 8.210 nan 0.000 0.475 68 D N 4.893 125.395 120.400 0.170 0.000 2.388 68 D HA 0.135 4.774 4.640 -0.001 0.000 0.208 68 D C 0.168 176.627 176.300 0.264 0.000 1.035 68 D CA 0.884 55.030 54.000 0.244 0.000 0.875 68 D CB 1.184 42.230 40.800 0.410 0.000 0.984 68 D HN 0.176 nan 8.370 nan 0.000 0.508 69 V N 0.683 120.718 119.914 0.202 0.000 2.841 69 V HA 0.669 4.788 4.120 -0.001 0.000 0.310 69 V C -0.806 175.294 176.094 0.010 0.000 1.090 69 V CA -1.090 61.328 62.300 0.197 0.000 0.930 69 V CB 2.149 34.124 31.823 0.253 0.000 1.014 69 V HN 0.077 nan 8.190 nan 0.000 0.425 70 A N 3.323 126.116 122.820 -0.044 0.000 2.343 70 A HA 0.847 5.166 4.320 -0.001 0.000 0.316 70 A C -1.591 175.920 177.584 -0.121 0.000 1.104 70 A CA -0.432 51.398 52.037 -0.346 0.000 0.768 70 A CB 0.935 19.350 19.000 -0.976 0.000 1.213 70 A HN 0.635 nan 8.150 nan 0.000 0.456 71 Y N 3.069 123.143 120.300 -0.376 0.000 2.385 71 Y HA 0.350 4.899 4.550 -0.001 0.000 0.341 71 Y C 0.040 175.718 175.900 -0.370 0.000 0.965 71 Y CA -1.689 56.200 58.100 -0.353 0.000 1.180 71 Y CB 1.024 39.318 38.460 -0.276 0.000 1.139 71 Y HN 0.397 nan 8.280 nan 0.000 0.502 72 I N 4.061 124.486 120.570 -0.242 0.000 2.291 72 I HA 0.126 4.295 4.170 -0.001 0.000 0.292 72 I C 0.257 176.207 176.117 -0.278 0.000 1.064 72 I CA -0.177 60.947 61.300 -0.293 0.000 1.269 72 I CB 0.273 38.100 38.000 -0.288 0.000 1.418 72 I HN 0.634 nan 8.210 nan 0.000 0.485 73 C N 3.819 123.023 119.300 -0.160 0.000 3.098 73 C HA 0.169 4.629 4.460 -0.001 0.000 0.265 73 C C 1.474 176.503 174.990 0.064 0.000 1.572 73 C CA -0.429 58.548 59.018 -0.069 0.000 1.788 73 C CB -1.140 26.541 27.740 -0.099 0.000 2.982 73 C HN 0.817 nan 8.230 nan 0.000 0.532 74 S N 1.060 116.850 115.700 0.151 0.000 2.640 74 S HA 0.349 4.818 4.470 -0.001 0.000 0.262 74 S C -0.052 174.693 174.600 0.242 0.000 1.232 74 S CA -0.401 57.925 58.200 0.210 0.000 0.988 74 S CB 0.238 63.618 63.200 0.299 0.000 1.034 74 S HN 0.670 nan 8.310 nan 0.000 0.569 75 E N 0.354 120.632 120.200 0.130 0.000 2.398 75 E HA 0.170 4.519 4.350 -0.001 0.000 0.263 75 E C 0.510 176.955 176.600 -0.258 0.000 1.046 75 E CA -0.162 56.240 56.400 0.003 0.000 0.908 75 E CB 0.352 29.964 29.700 -0.147 0.000 0.963 75 E HN 0.501 nan 8.360 nan 0.000 0.431 76 S N 2.528 117.975 115.700 -0.421 0.000 2.392 76 S HA -0.284 4.186 4.470 -0.001 0.000 0.232 76 S C 1.926 176.244 174.600 -0.471 0.000 1.041 76 S CA 1.680 59.396 58.200 -0.805 0.000 1.026 76 S CB -0.575 62.442 63.200 -0.306 0.000 0.845 76 S HN 0.763 nan 8.310 nan 0.000 0.465 77 S N 1.993 117.514 115.700 -0.298 0.000 2.440 77 S HA -0.102 4.367 4.470 -0.001 0.000 0.238 77 S C 1.739 176.254 174.600 -0.142 0.000 1.010 77 S CA 1.203 59.280 58.200 -0.205 0.000 0.972 77 S CB -0.576 62.499 63.200 -0.209 0.000 0.774 77 S HN 0.666 nan 8.310 nan 0.000 0.501 78 S N -0.082 115.558 115.700 -0.100 0.000 2.556 78 S HA 0.177 4.647 4.470 -0.001 0.000 0.216 78 S C 1.370 176.062 174.600 0.152 0.000 0.970 78 S CA -0.239 57.939 58.200 -0.036 0.000 0.912 78 S CB -0.528 62.669 63.200 -0.005 0.000 0.790 78 S HN 0.491 nan 8.310 nan 0.000 0.504 79 H N 2.461 121.580 119.070 0.080 0.000 2.289 79 H HA -0.039 4.517 4.556 -0.001 0.000 0.296 79 H C 2.117 177.492 175.328 0.079 0.000 1.091 79 H CA 2.028 58.144 56.048 0.114 0.000 1.274 79 H CB -0.624 29.170 29.762 0.053 0.000 1.364 79 H HN 0.668 nan 8.280 nan 0.000 0.490 80 E N 0.218 120.509 120.200 0.152 0.000 2.049 80 E HA -0.247 4.103 4.350 -0.001 0.000 0.198 80 E C 1.932 178.553 176.600 0.035 0.000 1.007 80 E CA 1.766 58.201 56.400 0.057 0.000 0.809 80 E CB -0.059 29.644 29.700 0.004 0.000 0.749 80 E HN 0.467 nan 8.360 nan 0.000 0.450 81 D N -0.954 119.437 120.400 -0.015 0.000 2.097 81 D HA -0.200 4.439 4.640 -0.001 0.000 0.195 81 D C 1.868 178.171 176.300 0.005 0.000 0.989 81 D CA 1.511 55.467 54.000 -0.073 0.000 0.827 81 D CB -0.358 40.320 40.800 -0.204 0.000 0.966 81 D HN 0.357 nan 8.370 nan 0.000 0.456 82 Y N 0.035 120.394 120.300 0.098 0.000 2.181 82 Y HA -0.105 4.445 4.550 -0.001 0.000 0.288 82 Y C 2.414 178.452 175.900 0.231 0.000 1.146 82 Y CA 0.605 58.821 58.100 0.194 0.000 1.164 82 Y CB -0.071 38.515 38.460 0.209 0.000 0.982 82 Y HN 0.055 nan 8.280 nan 0.000 0.515 83 I N -0.302 120.435 120.570 0.279 0.000 2.226 83 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 83 I C 2.633 178.827 176.117 0.129 0.000 1.100 83 I CA 1.293 62.689 61.300 0.160 0.000 1.374 83 I CB -0.372 37.642 38.000 0.024 0.000 1.057 83 I HN 0.123 nan 8.210 nan 0.000 0.413 84 R N 0.900 121.445 120.500 0.076 0.000 2.080 84 R HA -0.231 4.108 4.340 -0.001 0.000 0.236 84 R C 2.340 178.658 176.300 0.030 0.000 1.137 84 R CA 1.844 57.962 56.100 0.029 0.000 0.943 84 R CB -0.191 30.110 30.300 0.000 0.000 0.846 84 R HN 0.425 nan 8.270 nan 0.000 0.431 85 Q N -0.805 119.012 119.800 0.029 0.000 2.084 85 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 85 Q C 2.039 177.965 176.000 -0.124 0.000 0.978 85 Q CA 1.840 57.600 55.803 -0.071 0.000 0.844 85 Q CB -0.141 28.522 28.738 -0.126 0.000 0.898 85 Q HN 0.358 nan 8.270 nan 0.000 0.426 86 F N 0.408 120.388 119.950 0.050 0.000 2.206 86 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 86 F C 2.021 177.828 175.800 0.011 0.000 1.090 86 F CA 0.782 58.802 58.000 0.034 0.000 1.323 86 F CB -0.015 39.010 39.000 0.042 0.000 1.028 86 F HN 0.004 nan 8.300 nan 0.000 0.492 87 L N -0.665 120.651 121.223 0.156 0.000 2.093 87 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 87 L C 2.385 179.274 176.870 0.031 0.000 1.085 87 L CA 1.224 56.110 54.840 0.076 0.000 0.755 87 L CB -0.650 41.433 42.059 0.041 0.000 0.904 87 L HN 0.147 nan 8.230 nan 0.000 0.435 88 Q N -0.319 119.487 119.800 0.010 0.000 2.135 88 Q HA -0.179 4.161 4.340 -0.001 0.000 0.204 88 Q C 2.123 178.108 176.000 -0.025 0.000 0.981 88 Q CA 1.602 57.396 55.803 -0.015 0.000 0.856 88 Q CB -0.172 28.546 28.738 -0.034 0.000 0.902 88 Q HN 0.549 nan 8.270 nan 0.000 0.425 89 A N -0.458 122.340 122.820 -0.037 0.000 2.235 89 A HA 0.253 4.573 4.320 -0.001 0.000 0.208 89 A C 1.359 178.944 177.584 0.002 0.000 1.172 89 A CA 0.788 52.801 52.037 -0.040 0.000 0.786 89 A CB -0.334 18.605 19.000 -0.103 0.000 0.804 89 A HN 0.472 nan 8.150 nan 0.000 0.479 90 G N -1.057 107.748 108.800 0.008 0.000 2.136 90 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.242 90 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.242 90 G C 0.027 174.911 174.900 -0.026 0.000 0.989 90 G CA 0.503 45.595 45.100 -0.014 0.000 0.682 90 G HN 0.497 nan 8.290 nan 0.000 0.522 91 K N 0.906 121.338 120.400 0.054 0.000 2.110 91 K HA 0.592 4.911 4.320 -0.001 0.000 0.263 91 K C 0.624 177.247 176.600 0.039 0.000 0.975 91 K CA -0.693 55.644 56.287 0.084 0.000 0.895 91 K CB 0.497 33.163 32.500 0.277 0.000 1.060 91 K HN 0.355 nan 8.250 nan 0.000 0.448 92 H N 0.551 119.703 119.070 0.137 0.000 2.707 92 H HA 0.217 4.773 4.556 -0.001 0.000 0.359 92 H C -0.436 175.019 175.328 0.212 0.000 1.113 92 H CA -0.047 56.093 56.048 0.153 0.000 1.422 92 H CB 0.821 30.645 29.762 0.103 0.000 1.443 92 H HN 0.095 nan 8.280 nan 0.000 0.591 93 V N 4.284 124.406 119.914 0.347 0.000 2.638 93 V HA 0.212 4.331 4.120 -0.001 0.000 0.306 93 V C -0.176 175.962 176.094 0.073 0.000 1.052 93 V CA -0.736 61.657 62.300 0.155 0.000 0.885 93 V CB 2.484 34.342 31.823 0.058 0.000 0.999 93 V HN 0.490 nan 8.190 nan 0.000 0.424 94 L N 5.586 126.663 121.223 -0.243 0.000 2.322 94 L HA 0.910 5.249 4.340 -0.001 0.000 0.281 94 L C -1.107 175.552 176.870 -0.352 0.000 1.014 94 L CA -0.453 54.067 54.840 -0.533 0.000 0.815 94 L CB 1.763 42.991 42.059 -1.385 0.000 1.247 94 L HN 0.543 nan 8.230 nan 0.000 0.421 95 V N 4.496 124.253 119.914 -0.262 0.000 2.709 95 V HA 0.500 4.619 4.120 -0.001 0.000 0.308 95 V C -0.678 175.250 176.094 -0.276 0.000 1.062 95 V CA -0.567 61.539 62.300 -0.323 0.000 0.901 95 V CB 2.235 33.863 31.823 -0.324 0.000 1.003 95 V HN 0.810 nan 8.190 nan 0.000 0.425 96 E N 4.456 124.468 120.200 -0.314 0.000 2.373 96 E HA 0.179 4.529 4.350 -0.001 0.000 0.267 96 E C -0.713 175.810 176.600 -0.127 0.000 1.032 96 E CA 0.002 56.295 56.400 -0.177 0.000 0.889 96 E CB 0.650 30.267 29.700 -0.139 0.000 0.984 96 E HN 0.728 nan 8.360 nan 0.000 0.425 97 Y N 0.943 121.172 120.300 -0.119 0.000 2.457 97 Y HA 0.304 4.853 4.550 -0.001 0.000 0.341 97 Y C -2.172 173.811 175.900 0.138 0.000 1.240 97 Y CA -2.223 55.837 58.100 -0.066 0.000 1.437 97 Y CB -0.326 37.929 38.460 -0.343 0.000 1.328 97 Y HN 0.226 nan 8.280 nan 0.000 0.588 98 P HA 0.118 nan 4.420 nan 0.000 0.290 98 P C 0.306 177.837 177.300 0.385 0.000 1.276 98 P CA -0.553 62.806 63.100 0.432 0.000 0.808 98 P CB 1.552 33.550 31.700 0.495 0.000 0.966 99 M N 1.468 121.241 119.600 0.288 0.000 2.202 99 M HA -0.021 4.459 4.480 -0.001 0.000 0.262 99 M C 0.362 176.775 176.300 0.188 0.000 1.063 99 M CA 1.535 56.940 55.300 0.175 0.000 1.097 99 M CB -1.001 31.642 32.600 0.071 0.000 1.382 99 M HN 0.387 nan 8.290 nan 0.000 0.413 100 T N -2.435 112.231 114.554 0.187 0.000 2.762 100 T HA 0.541 4.890 4.350 -0.001 0.000 0.301 100 T C -0.178 174.515 174.700 -0.011 0.000 1.299 100 T CA -1.036 61.114 62.100 0.084 0.000 1.005 100 T CB 1.449 70.349 68.868 0.053 0.000 1.377 100 T HN 0.260 nan 8.240 nan 0.000 0.504 101 L N 1.014 122.096 121.223 -0.236 0.000 2.965 101 L HA 0.504 4.843 4.340 -0.001 0.000 0.254 101 L C 0.529 176.986 176.870 -0.688 0.000 1.220 101 L CA -0.292 54.073 54.840 -0.791 0.000 1.023 101 L CB 0.560 42.280 42.059 -0.565 0.000 1.355 101 L HN 0.799 nan 8.230 nan 0.000 0.545 102 S N -1.239 114.351 115.700 -0.184 0.000 2.603 102 S HA 0.253 4.722 4.470 -0.001 0.000 0.274 102 S C 0.163 174.899 174.600 0.227 0.000 1.168 102 S CA -0.637 57.593 58.200 0.050 0.000 0.963 102 S CB 1.058 64.261 63.200 0.006 0.000 1.078 102 S HN 0.232 nan 8.310 nan 0.000 0.477 103 F N 5.328 125.398 119.950 0.200 0.000 2.102 103 F HA 0.090 4.617 4.527 -0.001 0.000 0.298 103 F C 2.207 178.098 175.800 0.152 0.000 1.105 103 F CA 2.225 60.345 58.000 0.200 0.000 1.239 103 F CB -0.513 38.595 39.000 0.179 0.000 0.991 103 F HN 0.751 nan 8.300 nan 0.000 0.474 104 A N 0.414 123.334 122.820 0.167 0.000 1.933 104 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 104 A C 2.377 179.945 177.584 -0.027 0.000 1.175 104 A CA 1.687 53.748 52.037 0.039 0.000 0.628 104 A CB -1.542 17.535 19.000 0.127 0.000 0.814 104 A HN 0.527 nan 8.150 nan 0.000 0.444 105 A N -0.190 122.635 122.820 0.007 0.000 1.930 105 A HA 0.199 4.518 4.320 -0.001 0.000 0.217 105 A C 2.471 180.036 177.584 -0.031 0.000 1.175 105 A CA 1.901 53.933 52.037 -0.009 0.000 0.627 105 A CB -0.899 18.099 19.000 -0.004 0.000 0.815 105 A HN 1.010 nan 8.150 nan 0.000 0.443 106 A N -0.715 122.089 122.820 -0.026 0.000 1.930 106 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 106 A C 2.109 179.713 177.584 0.034 0.000 1.175 106 A CA 1.567 53.600 52.037 -0.006 0.000 0.627 106 A CB -0.548 18.515 19.000 0.106 0.000 0.815 106 A HN 0.641 nan 8.150 nan 0.000 0.443 107 Q N -0.799 118.955 119.800 -0.076 0.000 2.096 107 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 107 Q C 2.170 178.201 176.000 0.052 0.000 0.982 107 Q CA 1.704 57.493 55.803 -0.023 0.000 0.850 107 Q CB -0.210 28.428 28.738 -0.167 0.000 0.901 107 Q HN 0.859 nan 8.270 nan 0.000 0.422 108 E N 0.766 120.967 120.200 0.002 0.000 2.077 108 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 108 E C 2.002 178.601 176.600 -0.001 0.000 0.989 108 E CA 0.848 57.253 56.400 0.009 0.000 0.800 108 E CB -0.038 29.659 29.700 -0.006 0.000 0.746 108 E HN 0.337 nan 8.360 nan 0.000 0.452 109 L N -0.732 120.455 121.223 -0.060 0.000 2.093 109 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 109 L C 2.360 179.134 176.870 -0.160 0.000 1.085 109 L CA 1.111 55.865 54.840 -0.143 0.000 0.755 109 L CB -0.569 41.340 42.059 -0.250 0.000 0.904 109 L HN 0.290 nan 8.230 nan 0.000 0.435 110 W N 0.858 122.162 121.300 0.007 0.000 2.363 110 W HA -0.156 4.504 4.660 -0.001 0.000 0.296 110 W C 2.537 179.065 176.519 0.017 0.000 1.212 110 W CA 0.826 58.181 57.345 0.015 0.000 1.260 110 W CB -0.069 29.390 29.460 -0.002 0.000 1.131 110 W HN 0.145 nan 8.180 nan 0.000 0.530 111 E N -0.195 120.128 120.200 0.205 0.000 2.107 111 E HA -0.213 4.137 4.350 -0.001 0.000 0.191 111 E C 2.019 178.671 176.600 0.087 0.000 0.982 111 E CA 1.139 57.617 56.400 0.129 0.000 0.809 111 E CB -0.500 29.252 29.700 0.087 0.000 0.756 111 E HN 0.130 nan 8.360 nan 0.000 0.459 112 L N 1.100 122.355 121.223 0.054 0.000 2.046 112 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 112 L C 2.187 179.081 176.870 0.040 0.000 1.077 112 L CA 1.927 56.786 54.840 0.031 0.000 0.747 112 L CB -0.646 41.416 42.059 0.004 0.000 0.896 112 L HN 0.036 nan 8.230 nan 0.000 0.432 113 A N -0.398 122.451 122.820 0.047 0.000 1.902 113 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 113 A C 2.460 180.106 177.584 0.105 0.000 1.181 113 A CA 1.910 53.989 52.037 0.070 0.000 0.623 113 A CB -1.210 17.833 19.000 0.072 0.000 0.818 113 A HN 0.576 nan 8.150 nan 0.000 0.443 114 A N -1.073 121.826 122.820 0.132 0.000 1.902 114 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 114 A C 2.216 179.846 177.584 0.077 0.000 1.181 114 A CA 1.742 53.848 52.037 0.116 0.000 0.623 114 A CB -0.561 18.511 19.000 0.121 0.000 0.818 114 A HN 0.632 nan 8.150 nan 0.000 0.443 115 Q N -0.105 119.733 119.800 0.064 0.000 2.084 115 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 115 Q C 1.220 177.241 176.000 0.035 0.000 0.978 115 Q CA 1.541 57.371 55.803 0.044 0.000 0.844 115 Q CB -0.083 28.677 28.738 0.036 0.000 0.898 115 Q HN 0.590 nan 8.270 nan 0.000 0.426 116 K N -0.775 119.645 120.400 0.033 0.000 2.487 116 K HA 0.066 4.385 4.320 -0.001 0.000 0.192 116 K C 0.983 177.594 176.600 0.018 0.000 1.027 116 K CA 0.764 57.062 56.287 0.018 0.000 1.054 116 K CB 0.206 32.711 32.500 0.008 0.000 0.824 116 K HN 0.387 nan 8.250 nan 0.000 0.510 117 G N 2.779 111.605 108.800 0.043 0.000 2.249 117 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.273 117 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.273 117 G C -0.196 174.745 174.900 0.070 0.000 1.036 117 G CA 0.154 45.288 45.100 0.057 0.000 0.824 117 G HN 0.164 nan 8.290 nan 0.000 0.504 118 R N -0.841 119.702 120.500 0.071 0.000 2.668 118 R HA 0.610 4.949 4.340 -0.001 0.000 0.279 118 R C 0.217 176.665 176.300 0.246 0.000 0.976 118 R CA -0.932 55.230 56.100 0.103 0.000 0.978 118 R CB 1.453 31.756 30.300 0.006 0.000 1.133 118 R HN 0.104 nan 8.270 nan 0.000 0.484 119 V N 3.036 123.221 119.914 0.451 0.000 2.530 119 V HA 0.145 4.264 4.120 -0.001 0.000 0.282 119 V C -0.089 176.185 176.094 0.300 0.000 1.048 119 V CA -0.411 62.057 62.300 0.281 0.000 0.997 119 V CB 1.062 32.909 31.823 0.040 0.000 0.987 119 V HN 0.428 nan 8.190 nan 0.000 0.477 120 L N 5.750 127.132 121.223 0.265 0.000 2.349 120 L HA 0.567 4.906 4.340 -0.001 0.000 0.278 120 L C -0.727 176.309 176.870 0.276 0.000 0.996 120 L CA -0.034 54.872 54.840 0.110 0.000 0.825 120 L CB 1.428 43.319 42.059 -0.281 0.000 1.243 120 L HN 0.773 nan 8.230 nan 0.000 0.412 121 H N 4.320 123.482 119.070 0.153 0.000 2.744 121 H HA 0.346 4.901 4.556 -0.001 0.000 0.339 121 H C -1.491 173.886 175.328 0.082 0.000 1.004 121 H CA -0.470 55.711 56.048 0.221 0.000 1.257 121 H CB 1.701 31.671 29.762 0.346 0.000 1.552 121 H HN 0.839 nan 8.280 nan 0.000 0.522 122 E N 4.791 124.921 120.200 -0.116 0.000 2.115 122 E HA 0.040 4.389 4.350 -0.001 0.000 0.282 122 E C -0.308 176.126 176.600 -0.277 0.000 0.987 122 E CA -0.655 55.688 56.400 -0.093 0.000 0.797 122 E CB 0.910 30.700 29.700 0.151 0.000 1.086 122 E HN 0.574 nan 8.360 nan 0.000 0.397 123 E N 4.865 124.940 120.200 -0.209 0.000 2.344 123 E HA -0.054 4.295 4.350 -0.001 0.000 0.270 123 E C -1.049 175.431 176.600 -0.200 0.000 1.021 123 E CA 0.204 56.534 56.400 -0.115 0.000 0.887 123 E CB 0.493 30.209 29.700 0.026 0.000 0.997 123 E HN 0.633 nan 8.360 nan 0.000 0.429 124 H N 4.913 123.988 119.070 0.008 0.000 2.429 124 H HA 0.112 4.668 4.556 -0.001 0.000 0.231 124 H C 1.021 176.297 175.328 -0.088 0.000 1.416 124 H CA -0.038 55.978 56.048 -0.053 0.000 1.443 124 H CB 0.728 30.397 29.762 -0.154 0.000 1.591 124 H HN 0.422 nan 8.280 nan 0.000 0.507 125 V N -0.269 119.622 119.914 -0.038 0.000 2.867 125 V HA -0.196 3.924 4.120 -0.001 0.000 0.260 125 V C 2.148 178.197 176.094 -0.074 0.000 1.099 125 V CA 1.729 63.941 62.300 -0.146 0.000 1.122 125 V CB -0.183 31.362 31.823 -0.464 0.000 0.708 125 V HN 0.525 nan 8.190 nan 0.000 0.490 126 E N 1.631 121.810 120.200 -0.035 0.000 2.209 126 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 126 E C 1.923 178.576 176.600 0.089 0.000 0.993 126 E CA 1.721 58.159 56.400 0.063 0.000 0.819 126 E CB -0.604 29.058 29.700 -0.064 0.000 0.745 126 E HN 0.663 nan 8.360 nan 0.000 0.477 127 L N 0.385 121.507 121.223 -0.169 0.000 2.599 127 L HA 0.097 4.436 4.340 -0.001 0.000 0.230 127 L C 2.015 178.806 176.870 -0.132 0.000 1.141 127 L CA 0.193 54.731 54.840 -0.503 0.000 0.877 127 L CB -0.100 41.690 42.059 -0.449 0.000 1.009 127 L HN 0.063 nan 8.230 nan 0.000 0.447 128 L N -1.095 120.120 121.223 -0.013 0.000 2.693 128 L HA 0.201 4.541 4.340 -0.001 0.000 0.235 128 L C 0.680 177.607 176.870 0.094 0.000 1.127 128 L CA -0.266 54.600 54.840 0.043 0.000 0.914 128 L CB 0.096 42.153 42.059 -0.003 0.000 1.193 128 L HN 0.221 nan 8.230 nan 0.000 0.502 129 M N 0.361 120.061 119.600 0.166 0.000 2.245 129 M HA 0.005 4.484 4.480 -0.001 0.000 0.344 129 M C 1.324 177.749 176.300 0.207 0.000 1.170 129 M CA -0.007 55.419 55.300 0.209 0.000 1.135 129 M CB 0.847 33.661 32.600 0.358 0.000 1.574 129 M HN 0.030 nan 8.290 nan 0.000 0.452 130 E N 2.019 122.307 120.200 0.146 0.000 2.110 130 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 130 E C 1.618 178.297 176.600 0.132 0.000 0.988 130 E CA 1.548 58.016 56.400 0.113 0.000 0.804 130 E CB -0.293 29.450 29.700 0.072 0.000 0.745 130 E HN 0.709 nan 8.360 nan 0.000 0.458 131 E N 0.377 120.679 120.200 0.169 0.000 2.274 131 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 131 E C 2.019 178.675 176.600 0.094 0.000 0.996 131 E CA 0.470 56.976 56.400 0.176 0.000 0.840 131 E CB -0.593 29.241 29.700 0.222 0.000 0.772 131 E HN 0.251 nan 8.360 nan 0.000 0.491 132 F N 2.600 122.513 119.950 -0.062 0.000 2.146 132 F HA -0.074 4.453 4.527 -0.001 0.000 0.298 132 F C 2.205 177.841 175.800 -0.273 0.000 1.096 132 F CA 1.301 59.031 58.000 -0.450 0.000 1.275 132 F CB 0.089 38.814 39.000 -0.458 0.000 1.008 132 F HN -0.170 nan 8.300 nan 0.000 0.480 133 E N 0.053 120.167 120.200 -0.144 0.000 2.110 133 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 133 E C 2.119 178.591 176.600 -0.212 0.000 0.988 133 E CA 1.231 57.528 56.400 -0.172 0.000 0.804 133 E CB -0.864 28.838 29.700 0.004 0.000 0.745 133 E HN 0.528 nan 8.360 nan 0.000 0.458 134 F N 1.386 121.197 119.950 -0.232 0.000 2.069 134 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 134 F C 2.182 177.822 175.800 -0.266 0.000 1.113 134 F CA 1.326 59.212 58.000 -0.189 0.000 1.214 134 F CB -0.490 38.441 39.000 -0.115 0.000 0.978 134 F HN -0.070 nan 8.300 nan 0.000 0.474 135 L N 0.211 121.171 121.223 -0.438 0.000 2.042 135 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 135 L C 2.800 179.284 176.870 -0.644 0.000 1.076 135 L CA 1.850 56.362 54.840 -0.547 0.000 0.749 135 L CB -0.751 40.998 42.059 -0.517 0.000 0.893 135 L HN 0.181 nan 8.230 nan 0.000 0.432 136 R N 0.405 120.420 120.500 -0.809 0.000 2.091 136 R HA -0.175 4.164 4.340 -0.001 0.000 0.238 136 R C 2.417 178.447 176.300 -0.450 0.000 1.136 136 R CA 1.473 57.174 56.100 -0.665 0.000 0.959 136 R CB -0.065 29.846 30.300 -0.648 0.000 0.856 136 R HN 0.324 nan 8.270 nan 0.000 0.437 137 R N -0.141 120.102 120.500 -0.428 0.000 2.115 137 R HA -0.048 4.291 4.340 -0.001 0.000 0.226 137 R C 2.096 178.164 176.300 -0.387 0.000 1.100 137 R CA 0.982 56.876 56.100 -0.343 0.000 0.980 137 R CB -0.068 30.065 30.300 -0.279 0.000 0.875 137 R HN 0.249 nan 8.270 nan 0.000 0.445 138 E N 0.523 120.407 120.200 -0.527 0.000 2.107 138 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 138 E C 2.066 178.407 176.600 -0.431 0.000 0.982 138 E CA 1.360 57.463 56.400 -0.496 0.000 0.809 138 E CB 0.026 29.346 29.700 -0.633 0.000 0.756 138 E HN 0.288 nan 8.360 nan 0.000 0.459 139 V N -0.989 118.692 119.914 -0.387 0.000 3.306 139 V HA 0.105 4.225 4.120 -0.001 0.000 0.264 139 V C 1.337 177.238 176.094 -0.322 0.000 1.149 139 V CA 0.067 62.139 62.300 -0.381 0.000 1.143 139 V CB -0.539 31.184 31.823 -0.167 0.000 0.767 139 V HN 0.041 nan 8.190 nan 0.000 0.476 140 L N 2.425 123.475 121.223 -0.290 0.000 2.559 140 L HA 0.356 4.695 4.340 -0.001 0.000 0.274 140 L C 1.506 178.259 176.870 -0.196 0.000 1.205 140 L CA 1.393 56.105 54.840 -0.214 0.000 0.907 140 L CB 0.262 42.202 42.059 -0.198 0.000 1.153 140 L HN 0.646 nan 8.230 nan 0.000 0.490 141 G N 3.267 111.982 108.800 -0.142 0.000 2.184 141 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.264 141 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.264 141 G C 0.338 175.162 174.900 -0.126 0.000 0.975 141 G CA 0.230 45.261 45.100 -0.115 0.000 0.642 141 G HN 0.582 nan 8.290 nan 0.000 0.536 142 K N -0.050 120.239 120.400 -0.184 0.000 2.166 142 K HA 0.587 4.906 4.320 -0.001 0.000 0.245 142 K C -0.614 175.995 176.600 0.016 0.000 0.967 142 K CA -0.826 55.342 56.287 -0.199 0.000 0.863 142 K CB 1.622 33.699 32.500 -0.705 0.000 1.107 142 K HN 0.081 nan 8.250 nan 0.000 0.436 143 E N 2.445 122.739 120.200 0.158 0.000 2.129 143 E HA 0.148 4.497 4.350 -0.001 0.000 0.268 143 E C -1.170 175.613 176.600 0.304 0.000 0.900 143 E CA -0.501 56.013 56.400 0.189 0.000 0.755 143 E CB 0.719 30.474 29.700 0.091 0.000 1.117 143 E HN 0.401 nan 8.360 nan 0.000 0.410 144 L N 7.046 128.386 121.223 0.196 0.000 2.477 144 L HA 0.086 4.425 4.340 -0.001 0.000 0.272 144 L C 0.379 177.142 176.870 -0.178 0.000 1.157 144 L CA 0.297 55.057 54.840 -0.134 0.000 0.889 144 L CB 0.405 42.152 42.059 -0.521 0.000 1.158 144 L HN 0.887 nan 8.230 nan 0.000 0.473 145 L N 5.022 126.127 121.223 -0.197 0.000 2.130 145 L HA 0.054 4.393 4.340 -0.001 0.000 0.200 145 L C 0.525 177.296 176.870 -0.164 0.000 1.075 145 L CA 0.783 55.544 54.840 -0.131 0.000 0.768 145 L CB 0.093 42.102 42.059 -0.084 0.000 0.933 145 L HN 0.632 nan 8.230 nan 0.000 0.451 146 K N -1.112 119.163 120.400 -0.208 0.000 2.562 146 K HA 0.639 4.958 4.320 -0.001 0.000 0.267 146 K C -0.993 175.502 176.600 -0.174 0.000 0.938 146 K CA -0.829 55.359 56.287 -0.165 0.000 0.840 146 K CB 2.053 34.502 32.500 -0.084 0.000 1.390 146 K HN -0.037 nan 8.250 nan 0.000 0.428 147 G N 0.194 108.929 108.800 -0.108 0.000 2.692 147 G HA2 0.630 4.589 3.960 -0.001 0.000 0.291 147 G HA3 0.630 4.589 3.960 -0.001 0.000 0.291 147 G C -1.545 173.457 174.900 0.170 0.000 1.423 147 G CA -0.798 44.345 45.100 0.072 0.000 0.843 147 G HN 0.871 nan 8.290 nan 0.000 0.486 148 S N -1.090 114.798 115.700 0.313 0.000 2.546 148 S HA 0.778 5.247 4.470 -0.001 0.000 0.274 148 S C -1.604 173.219 174.600 0.371 0.000 1.121 148 S CA -0.807 57.563 58.200 0.282 0.000 0.887 148 S CB 2.106 65.413 63.200 0.177 0.000 1.094 148 S HN 1.460 nan 8.310 nan 0.000 0.474 149 L N 1.756 123.217 121.223 0.396 0.000 2.441 149 L HA 0.703 5.043 4.340 -0.001 0.000 0.270 149 L C -0.697 176.426 176.870 0.422 0.000 0.973 149 L CA -0.370 54.718 54.840 0.414 0.000 0.842 149 L CB 1.780 44.132 42.059 0.489 0.000 1.239 149 L HN 0.986 nan 8.230 nan 0.000 0.406 150 R N 4.207 124.932 120.500 0.373 0.000 2.599 150 R HA 0.615 4.955 4.340 -0.001 0.000 0.295 150 R C -2.047 174.499 176.300 0.410 0.000 0.963 150 R CA -0.549 55.766 56.100 0.358 0.000 0.883 150 R CB 1.426 31.883 30.300 0.262 0.000 1.171 150 R HN 0.601 nan 8.270 nan 0.000 0.450 151 F N 3.117 123.186 119.950 0.197 0.000 2.493 151 F HA 0.394 4.920 4.527 -0.001 0.000 0.329 151 F C -0.620 175.244 175.800 0.107 0.000 1.126 151 F CA -0.249 57.826 58.000 0.125 0.000 0.937 151 F CB 2.034 41.079 39.000 0.075 0.000 1.146 151 F HN 0.579 nan 8.300 nan 0.000 0.442 152 T N 2.839 117.255 114.554 -0.230 0.000 2.855 152 T HA 0.959 5.309 4.350 -0.001 0.000 0.281 152 T C -0.547 174.035 174.700 -0.196 0.000 1.007 152 T CA -0.330 61.720 62.100 -0.084 0.000 1.009 152 T CB 1.727 70.610 68.868 0.025 0.000 0.983 152 T HN 1.000 nan 8.240 nan 0.000 0.455 153 A N 1.989 124.799 122.820 -0.015 0.000 2.506 153 A HA 0.858 5.178 4.320 -0.001 0.000 0.305 153 A C -0.017 177.582 177.584 0.025 0.000 1.166 153 A CA -0.627 51.422 52.037 0.020 0.000 0.638 153 A CB 0.512 19.619 19.000 0.178 0.000 1.336 153 A HN 1.514 nan 8.150 nan 0.000 0.493 154 S N 0.188 115.903 115.700 0.025 0.000 2.632 154 S HA 0.674 5.143 4.470 -0.001 0.000 0.267 154 S C -2.673 171.933 174.600 0.009 0.000 1.276 154 S CA -1.018 57.192 58.200 0.016 0.000 0.998 154 S CB 0.196 63.402 63.200 0.011 0.000 0.953 154 S HN 0.472 nan 8.310 nan 0.000 0.547 155 P HA 0.293 nan 4.420 nan 0.000 0.267 155 P C -1.087 176.224 177.300 0.018 0.000 1.200 155 P CA -0.280 62.824 63.100 0.008 0.000 0.772 155 P CB 0.214 31.926 31.700 0.020 0.000 0.855 156 L N 1.788 123.031 121.223 0.033 0.000 2.409 156 L HA 0.314 4.653 4.340 -0.001 0.000 0.272 156 L C -0.074 176.902 176.870 0.177 0.000 0.980 156 L CA -0.738 54.157 54.840 0.093 0.000 0.826 156 L CB 1.572 43.658 42.059 0.046 0.000 1.268 156 L HN 0.310 nan 8.230 nan 0.000 0.407 157 E N 3.396 123.770 120.200 0.290 0.000 2.292 157 E HA -0.061 4.289 4.350 -0.001 0.000 0.265 157 E C 0.724 177.400 176.600 0.127 0.000 1.093 157 E CA 0.336 56.837 56.400 0.168 0.000 0.922 157 E CB 0.674 30.440 29.700 0.110 0.000 1.001 157 E HN 0.751 nan 8.360 nan 0.000 0.444 158 E N 4.078 124.321 120.200 0.071 0.000 2.204 158 E HA -0.249 4.100 4.350 -0.001 0.000 0.195 158 E C 1.265 177.860 176.600 -0.007 0.000 0.990 158 E CA 1.029 57.465 56.400 0.059 0.000 0.821 158 E CB 0.209 29.950 29.700 0.068 0.000 0.750 158 E HN 0.699 nan 8.360 nan 0.000 0.477 159 E N -0.090 120.078 120.200 -0.052 0.000 2.110 159 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 159 E C 2.067 178.543 176.600 -0.208 0.000 0.988 159 E CA 0.954 57.294 56.400 -0.100 0.000 0.804 159 E CB 0.171 29.819 29.700 -0.086 0.000 0.745 159 E HN 0.281 nan 8.360 nan 0.000 0.458 160 R N -1.261 119.014 120.500 -0.375 0.000 2.146 160 R HA 0.068 4.408 4.340 -0.001 0.000 0.206 160 R C 1.514 177.296 176.300 -0.863 0.000 1.049 160 R CA 0.571 56.236 56.100 -0.726 0.000 1.029 160 R CB 0.163 29.727 30.300 -1.226 0.000 0.949 160 R HN 0.124 nan 8.270 nan 0.000 0.471 161 F N 0.256 120.179 119.950 -0.044 0.000 2.678 161 F HA 0.372 4.898 4.527 -0.001 0.000 0.305 161 F C 0.979 176.777 175.800 -0.002 0.000 1.090 161 F CA 0.093 58.065 58.000 -0.046 0.000 1.272 161 F CB 1.105 40.087 39.000 -0.030 0.000 1.060 161 F HN 0.113 nan 8.300 nan 0.000 0.576 162 G N 1.069 109.926 108.800 0.096 0.000 2.699 162 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.686 162 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.686 162 G C -0.727 174.314 174.900 0.234 0.000 1.301 162 G CA -1.069 44.117 45.100 0.145 0.000 0.816 162 G HN 0.123 nan 8.290 nan 0.000 0.595 163 F N 2.564 122.622 119.950 0.180 0.000 2.545 163 F HA 0.465 4.991 4.527 -0.001 0.000 0.348 163 F C -0.319 175.610 175.800 0.214 0.000 1.163 163 F CA -0.669 57.444 58.000 0.189 0.000 1.331 163 F CB 1.017 40.172 39.000 0.259 0.000 1.138 163 F HN 0.293 nan 8.300 nan 0.000 0.602 164 P HA -0.224 nan 4.420 nan 0.000 0.217 164 P C 1.053 178.257 177.300 -0.160 0.000 1.148 164 P CA 2.423 65.278 63.100 -0.408 0.000 0.828 164 P CB -0.330 31.025 31.700 -0.575 0.000 0.783 165 A N -1.912 120.861 122.820 -0.079 0.000 2.015 165 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 165 A C 1.914 179.633 177.584 0.224 0.000 1.163 165 A CA 1.217 53.356 52.037 0.170 0.000 0.646 165 A CB -1.526 17.635 19.000 0.267 0.000 0.806 165 A HN 0.114 nan 8.150 nan 0.000 0.448 166 F N 0.388 120.551 119.950 0.356 0.000 2.220 166 F HA -0.073 4.453 4.527 -0.001 0.000 0.290 166 F C 2.971 178.940 175.800 0.283 0.000 1.080 166 F CA 1.405 59.592 58.000 0.312 0.000 1.318 166 F CB -0.297 38.871 39.000 0.280 0.000 1.063 166 F HN 0.307 nan 8.300 nan 0.000 0.498 167 S N -0.359 115.581 115.700 0.400 0.000 2.382 167 S HA -0.080 4.390 4.470 -0.001 0.000 0.228 167 S C 1.988 176.748 174.600 0.268 0.000 1.027 167 S CA 1.210 59.580 58.200 0.284 0.000 0.991 167 S CB -1.076 62.235 63.200 0.185 0.000 0.823 167 S HN 0.284 nan 8.310 nan 0.000 0.469 168 G N 0.230 109.178 108.800 0.246 0.000 3.448 168 G HA2 0.387 4.346 3.960 -0.001 0.000 0.261 168 G HA3 0.387 4.346 3.960 -0.001 0.000 0.261 168 G C 0.790 175.863 174.900 0.289 0.000 1.173 168 G CA -0.328 44.914 45.100 0.237 0.000 0.835 168 G HN 0.520 nan 8.290 nan 0.000 0.534 169 I N 1.321 122.036 120.570 0.242 0.000 2.850 169 I HA -0.203 3.967 4.170 -0.001 0.000 0.266 169 I C 2.798 178.778 176.117 -0.228 0.000 1.257 169 I CA 1.283 62.610 61.300 0.045 0.000 1.465 169 I CB 0.268 38.350 38.000 0.137 0.000 1.091 169 I HN 0.341 nan 8.210 nan 0.000 0.467 170 S N 0.230 115.720 115.700 -0.350 0.000 2.402 170 S HA -0.168 4.302 4.470 -0.001 0.000 0.229 170 S C 2.010 176.345 174.600 -0.442 0.000 1.021 170 S CA 0.562 58.461 58.200 -0.501 0.000 0.974 170 S CB -0.267 62.581 63.200 -0.586 0.000 0.800 170 S HN 0.347 nan 8.310 nan 0.000 0.484 171 R N 0.873 121.116 120.500 -0.427 0.000 2.073 171 R HA 0.284 4.623 4.340 -0.001 0.000 0.229 171 R C 2.256 178.202 176.300 -0.590 0.000 1.120 171 R CA 0.920 56.749 56.100 -0.451 0.000 0.967 171 R CB -1.129 29.059 30.300 -0.185 0.000 0.862 171 R HN 0.453 nan 8.270 nan 0.000 0.436 172 L N 0.291 120.916 121.223 -0.997 0.000 2.083 172 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 172 L C 1.556 178.181 176.870 -0.408 0.000 1.083 172 L CA 1.997 56.238 54.840 -0.998 0.000 0.752 172 L CB -0.903 40.470 42.059 -1.143 0.000 0.899 172 L HN 0.163 nan 8.230 nan 0.000 0.433 173 T N -1.390 112.968 114.554 -0.326 0.000 2.746 173 T HA -0.208 4.141 4.350 -0.001 0.000 0.267 173 T C 1.406 176.059 174.700 -0.078 0.000 1.039 173 T CA 1.637 63.595 62.100 -0.237 0.000 1.142 173 T CB -0.479 68.177 68.868 -0.353 0.000 0.866 173 T HN 0.441 nan 8.240 nan 0.000 0.444 174 W N 1.592 122.732 121.300 -0.267 0.000 2.317 174 W HA -0.014 4.645 4.660 -0.001 0.000 0.318 174 W C 2.126 178.671 176.519 0.044 0.000 1.227 174 W CA 0.439 57.744 57.345 -0.067 0.000 1.269 174 W CB -1.176 28.330 29.460 0.077 0.000 1.155 174 W HN 0.227 nan 8.180 nan 0.000 0.484 175 L N -0.895 120.470 121.223 0.237 0.000 2.042 175 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 175 L C 2.165 179.118 176.870 0.138 0.000 1.076 175 L CA 1.110 56.083 54.840 0.220 0.000 0.749 175 L CB -1.379 40.777 42.059 0.161 0.000 0.893 175 L HN -0.197 nan 8.230 nan 0.000 0.432 176 V N -1.200 118.744 119.914 0.051 0.000 2.453 176 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 176 V C 2.676 178.771 176.094 0.002 0.000 1.048 176 V CA 1.889 64.222 62.300 0.054 0.000 1.049 176 V CB -0.028 31.832 31.823 0.063 0.000 0.672 176 V HN 0.435 nan 8.190 nan 0.000 0.457 177 S N -0.488 115.196 115.700 -0.025 0.000 2.368 177 S HA -0.101 4.368 4.470 -0.001 0.000 0.224 177 S C 1.927 176.499 174.600 -0.046 0.000 1.029 177 S CA 1.487 59.674 58.200 -0.022 0.000 0.988 177 S CB -0.221 62.953 63.200 -0.043 0.000 0.838 177 S HN 0.494 nan 8.310 nan 0.000 0.462 178 L N -0.755 120.372 121.223 -0.159 0.000 2.044 178 L HA 0.065 4.404 4.340 -0.001 0.000 0.205 178 L C 1.540 177.991 176.870 -0.698 0.000 1.075 178 L CA 1.329 55.812 54.840 -0.595 0.000 0.747 178 L CB -0.340 41.048 42.059 -1.118 0.000 0.903 178 L HN 0.361 nan 8.230 nan 0.000 0.435 179 F N -0.783 119.131 119.950 -0.061 0.000 2.682 179 F HA 0.420 4.947 4.527 -0.001 0.000 0.308 179 F C 1.236 177.004 175.800 -0.054 0.000 1.093 179 F CA 0.093 58.050 58.000 -0.073 0.000 1.244 179 F CB 0.392 39.328 39.000 -0.106 0.000 1.052 179 F HN 0.118 nan 8.300 nan 0.000 0.573 180 G N 0.985 109.825 108.800 0.067 0.000 2.728 180 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.294 180 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.294 180 G C -0.611 174.292 174.900 0.005 0.000 1.342 180 G CA -1.097 44.009 45.100 0.011 0.000 0.866 180 G HN 0.179 nan 8.290 nan 0.000 0.534 181 E N -0.386 119.751 120.200 -0.106 0.000 2.414 181 E HA 0.328 4.678 4.350 -0.001 0.000 0.263 181 E C 0.364 176.983 176.600 0.031 0.000 1.000 181 E CA 0.312 56.569 56.400 -0.238 0.000 0.914 181 E CB 0.477 29.854 29.700 -0.539 0.000 0.948 181 E HN 0.434 nan 8.360 nan 0.000 0.444 182 L N 1.504 122.910 121.223 0.306 0.000 2.330 182 L HA 0.344 4.683 4.340 -0.001 0.000 0.271 182 L C 0.007 176.987 176.870 0.182 0.000 1.013 182 L CA -0.837 54.122 54.840 0.199 0.000 0.816 182 L CB 1.906 44.063 42.059 0.165 0.000 1.287 182 L HN 0.364 nan 8.230 nan 0.000 0.435 183 S N 2.214 117.971 115.700 0.095 0.000 2.457 183 S HA 0.409 4.878 4.470 -0.001 0.000 0.289 183 S C -0.457 174.175 174.600 0.054 0.000 1.163 183 S CA -0.495 57.745 58.200 0.068 0.000 1.078 183 S CB 1.293 64.517 63.200 0.040 0.000 0.987 183 S HN 0.324 nan 8.310 nan 0.000 0.482 184 L N 5.350 126.597 121.223 0.041 0.000 2.319 184 L HA 0.328 4.667 4.340 -0.001 0.000 0.280 184 L C 0.408 177.297 176.870 0.032 0.000 1.099 184 L CA 0.376 55.238 54.840 0.037 0.000 0.828 184 L CB 0.023 42.092 42.059 0.017 0.000 1.150 184 L HN 0.592 nan 8.230 nan 0.000 0.442 185 I N 2.150 122.742 120.570 0.038 0.000 2.899 185 I HA 0.236 4.406 4.170 -0.001 0.000 0.257 185 I C 0.764 176.899 176.117 0.029 0.000 1.115 185 I CA 0.963 62.280 61.300 0.029 0.000 1.451 185 I CB -0.782 37.234 38.000 0.028 0.000 1.251 185 I HN 0.766 nan 8.210 nan 0.000 0.456 186 S N -0.129 115.592 115.700 0.035 0.000 2.611 186 S HA 0.842 5.311 4.470 -0.001 0.000 0.268 186 S C -1.152 173.468 174.600 0.032 0.000 1.156 186 S CA -0.308 57.911 58.200 0.033 0.000 0.817 186 S CB 2.342 65.560 63.200 0.030 0.000 1.122 186 S HN 0.407 nan 8.310 nan 0.000 0.466 187 A N 0.723 123.557 122.820 0.024 0.000 2.547 187 A HA 0.923 5.242 4.320 -0.001 0.000 0.297 187 A C -0.391 177.188 177.584 -0.009 0.000 1.056 187 A CA -0.200 51.841 52.037 0.006 0.000 0.688 187 A CB 1.334 20.341 19.000 0.012 0.000 1.282 187 A HN 2.122 nan 8.150 nan 0.000 0.400 188 T N -0.919 113.617 114.554 -0.030 0.000 2.903 188 T HA 0.698 5.048 4.350 -0.001 0.000 0.299 188 T C -1.369 173.293 174.700 -0.063 0.000 1.093 188 T CA -0.591 61.482 62.100 -0.044 0.000 1.002 188 T CB 1.435 70.291 68.868 -0.019 0.000 1.127 188 T HN 1.672 nan 8.240 nan 0.000 0.488 189 L N 1.704 122.884 121.223 -0.071 0.000 2.404 189 L HA 0.646 4.985 4.340 -0.001 0.000 0.272 189 L C -0.486 176.355 176.870 -0.049 0.000 0.980 189 L CA -0.436 54.362 54.840 -0.070 0.000 0.836 189 L CB 1.730 43.772 42.059 -0.029 0.000 1.238 189 L HN 0.980 nan 8.230 nan 0.000 0.408 190 E N 4.257 124.432 120.200 -0.043 0.000 2.175 190 E HA 0.546 4.896 4.350 -0.001 0.000 0.278 190 E C -1.429 175.174 176.600 0.004 0.000 0.969 190 E CA -0.436 55.971 56.400 0.011 0.000 0.796 190 E CB 1.126 30.865 29.700 0.065 0.000 1.104 190 E HN 0.711 nan 8.360 nan 0.000 0.395 191 E N 4.267 124.490 120.200 0.039 0.000 2.275 191 E HA 0.442 4.791 4.350 -0.001 0.000 0.270 191 E C -0.892 175.763 176.600 0.093 0.000 0.882 191 E CA -0.963 55.464 56.400 0.045 0.000 0.758 191 E CB 2.042 31.749 29.700 0.012 0.000 1.195 191 E HN 0.332 nan 8.360 nan 0.000 0.419 192 R N 2.764 123.348 120.500 0.141 0.000 2.477 192 R HA 0.190 4.529 4.340 -0.001 0.000 0.285 192 R C 0.468 176.824 176.300 0.094 0.000 1.415 192 R CA -0.399 55.770 56.100 0.116 0.000 1.446 192 R CB 0.662 31.042 30.300 0.134 0.000 1.110 192 R HN 0.514 nan 8.270 nan 0.000 0.590 193 K N 0.901 121.337 120.400 0.061 0.000 2.074 193 K HA -0.248 4.071 4.320 -0.001 0.000 0.209 193 K C 1.349 177.976 176.600 0.045 0.000 1.048 193 K CA 1.579 57.894 56.287 0.048 0.000 0.926 193 K CB 0.264 32.786 32.500 0.035 0.000 0.713 193 K HN 0.293 nan 8.250 nan 0.000 0.444 194 E N 1.259 121.483 120.200 0.039 0.000 2.160 194 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 194 E C 0.853 177.473 176.600 0.033 0.000 0.991 194 E CA 1.378 57.796 56.400 0.029 0.000 0.810 194 E CB 0.092 29.804 29.700 0.020 0.000 0.742 194 E HN 0.233 nan 8.360 nan 0.000 0.466 195 D N -0.504 119.925 120.400 0.048 0.000 2.363 195 D HA 0.027 4.666 4.640 -0.001 0.000 0.214 195 D C -0.163 176.192 176.300 0.092 0.000 1.093 195 D CA 0.064 54.097 54.000 0.055 0.000 0.837 195 D CB 0.320 41.142 40.800 0.038 0.000 0.948 195 D HN 0.152 nan 8.370 nan 0.000 0.507 196 Q N -0.332 119.519 119.800 0.084 0.000 2.457 196 Q HA -0.265 4.074 4.340 -0.001 0.000 0.283 196 Q C -0.764 175.307 176.000 0.117 0.000 1.234 196 Q CA 0.537 56.386 55.803 0.077 0.000 0.877 196 Q CB -1.851 26.922 28.738 0.059 0.000 1.250 196 Q HN 0.488 nan 8.270 nan 0.000 0.481 197 Y N 0.374 120.670 120.300 -0.007 0.000 2.409 197 Y HA 0.648 5.198 4.550 -0.001 0.000 0.339 197 Y C -0.265 175.621 175.900 -0.022 0.000 1.033 197 Y CA -1.083 57.008 58.100 -0.014 0.000 1.094 197 Y CB 1.439 39.890 38.460 -0.016 0.000 1.210 197 Y HN 0.187 nan 8.280 nan 0.000 0.456 198 M N 6.854 125.971 119.600 -0.805 0.000 2.322 198 M HA 0.375 4.854 4.480 -0.001 0.000 0.286 198 M C -2.316 173.507 176.300 -0.796 0.000 1.111 198 M CA -0.544 54.403 55.300 -0.588 0.000 0.941 198 M CB 1.972 34.375 32.600 -0.328 0.000 1.671 198 M HN 0.862 nan 8.290 nan 0.000 0.470 199 K N 5.247 125.350 120.400 -0.494 0.000 2.601 199 K HA 0.492 4.811 4.320 -0.001 0.000 0.249 199 K C -1.810 174.656 176.600 -0.225 0.000 0.966 199 K CA -0.350 55.735 56.287 -0.337 0.000 0.827 199 K CB 1.999 34.398 32.500 -0.169 0.000 1.178 199 K HN 0.928 nan 8.250 nan 0.000 0.437 200 M N 3.755 123.193 119.600 -0.270 0.000 2.205 200 M HA 0.352 4.831 4.480 -0.001 0.000 0.344 200 M C -1.325 174.807 176.300 -0.280 0.000 1.085 200 M CA -0.067 55.064 55.300 -0.282 0.000 1.001 200 M CB 1.626 33.979 32.600 -0.412 0.000 1.626 200 M HN 0.560 nan 8.290 nan 0.000 0.442 201 T N 4.533 118.976 114.554 -0.185 0.000 2.809 201 T HA 0.575 4.925 4.350 -0.001 0.000 0.284 201 T C -0.877 173.766 174.700 -0.094 0.000 0.992 201 T CA -0.554 61.468 62.100 -0.130 0.000 0.957 201 T CB 1.420 70.255 68.868 -0.055 0.000 0.942 201 T HN 0.490 nan 8.240 nan 0.000 0.439 202 V N 4.144 124.017 119.914 -0.068 0.000 2.540 202 V HA 0.454 4.574 4.120 -0.001 0.000 0.302 202 V C -0.581 175.577 176.094 0.107 0.000 1.035 202 V CA -0.994 61.324 62.300 0.030 0.000 0.873 202 V CB 1.905 33.783 31.823 0.093 0.000 0.992 202 V HN 0.704 nan 8.190 nan 0.000 0.428 203 Q N 4.686 124.535 119.800 0.082 0.000 2.290 203 Q HA 0.731 5.070 4.340 -0.001 0.000 0.259 203 Q C -1.029 175.021 176.000 0.083 0.000 0.941 203 Q CA -0.234 55.616 55.803 0.078 0.000 0.912 203 Q CB 2.469 31.235 28.738 0.047 0.000 1.244 203 Q HN 0.617 nan 8.270 nan 0.000 0.441 204 L N 0.716 121.990 121.223 0.085 0.000 2.327 204 L HA 0.571 4.910 4.340 -0.001 0.000 0.258 204 L C -0.115 176.774 176.870 0.032 0.000 1.024 204 L CA -0.685 54.198 54.840 0.072 0.000 0.825 204 L CB 2.244 44.365 42.059 0.104 0.000 1.386 204 L HN 0.447 nan 8.230 nan 0.000 0.417 205 E N -0.324 119.891 120.200 0.024 0.000 2.272 205 E HA 0.406 4.756 4.350 -0.001 0.000 0.269 205 E C -1.092 175.506 176.600 -0.003 0.000 0.877 205 E CA -0.608 55.789 56.400 -0.005 0.000 0.755 205 E CB 2.393 32.092 29.700 -0.002 0.000 1.192 205 E HN 0.695 nan 8.360 nan 0.000 0.422 206 T N -0.030 114.501 114.554 -0.038 0.000 2.754 206 T HA 0.045 4.394 4.350 -0.001 0.000 0.286 206 T C 1.162 175.858 174.700 -0.007 0.000 0.997 206 T CA -0.576 61.514 62.100 -0.017 0.000 0.982 206 T CB 0.800 69.637 68.868 -0.051 0.000 1.027 206 T HN 0.267 nan 8.240 nan 0.000 0.529 207 Q N 0.500 120.300 119.800 0.001 0.000 2.181 207 Q HA -0.089 4.251 4.340 -0.001 0.000 0.205 207 Q C 1.694 177.689 176.000 -0.009 0.000 0.980 207 Q CA 1.546 57.346 55.803 -0.005 0.000 0.862 207 Q CB -0.792 27.941 28.738 -0.009 0.000 0.905 207 Q HN 0.787 nan 8.270 nan 0.000 0.429 208 N N 0.579 119.272 118.700 -0.012 0.000 2.362 208 N HA -0.035 4.704 4.740 -0.001 0.000 0.204 208 N C -0.661 174.836 175.510 -0.022 0.000 1.166 208 N CA 0.080 53.122 53.050 -0.014 0.000 0.831 208 N CB 0.090 38.571 38.487 -0.010 0.000 1.008 208 N HN -0.021 nan 8.380 nan 0.000 0.472 209 K N -2.018 118.367 120.400 -0.026 0.000 3.281 209 K HA -0.125 4.194 4.320 -0.001 0.000 0.295 209 K C 0.269 176.838 176.600 -0.051 0.000 1.233 209 K CA 0.813 57.082 56.287 -0.030 0.000 0.866 209 K CB -2.434 30.054 32.500 -0.021 0.000 1.265 209 K HN 0.363 nan 8.250 nan 0.000 0.482 210 G N 0.981 109.733 108.800 -0.081 0.000 2.442 210 G HA2 0.425 4.385 3.960 -0.001 0.000 0.249 210 G HA3 0.425 4.385 3.960 -0.001 0.000 0.249 210 G C 0.318 175.139 174.900 -0.131 0.000 1.263 210 G CA -0.603 44.419 45.100 -0.130 0.000 0.846 210 G HN 0.133 nan 8.290 nan 0.000 0.555 211 L N 1.530 122.681 121.223 -0.120 0.000 2.312 211 L HA 0.517 4.856 4.340 -0.001 0.000 0.281 211 L C 0.071 176.881 176.870 -0.099 0.000 1.070 211 L CA -0.462 54.329 54.840 -0.081 0.000 0.805 211 L CB 1.200 43.231 42.059 -0.047 0.000 1.174 211 L HN 0.220 nan 8.230 nan 0.000 0.434 212 L N 2.157 123.350 121.223 -0.049 0.000 2.386 212 L HA 0.516 4.855 4.340 -0.001 0.000 0.271 212 L C -0.521 176.401 176.870 0.087 0.000 0.993 212 L CA -0.231 54.605 54.840 -0.007 0.000 0.819 212 L CB 2.349 44.395 42.059 -0.023 0.000 1.294 212 L HN 0.574 nan 8.230 nan 0.000 0.414 213 S N 1.659 117.442 115.700 0.138 0.000 2.498 213 S HA 0.411 4.880 4.470 -0.001 0.000 0.317 213 S C -1.550 173.226 174.600 0.294 0.000 1.090 213 S CA -0.458 57.845 58.200 0.172 0.000 1.089 213 S CB 1.250 64.521 63.200 0.117 0.000 0.997 213 S HN 0.482 nan 8.310 nan 0.000 0.470 214 W N 6.002 127.352 121.300 0.082 0.000 2.361 214 W HA 0.653 5.313 4.660 -0.001 0.000 0.314 214 W C -1.812 174.751 176.519 0.072 0.000 1.041 214 W CA -1.537 55.867 57.345 0.098 0.000 1.241 214 W CB 0.158 29.669 29.460 0.086 0.000 1.279 214 W HN 0.466 nan 8.180 nan 0.000 0.436 215 I N 6.397 127.013 120.570 0.076 0.000 2.406 215 I HA 0.210 4.380 4.170 -0.001 0.000 0.290 215 I C -0.123 175.919 176.117 -0.126 0.000 0.999 215 I CA -0.940 60.289 61.300 -0.118 0.000 1.124 215 I CB 1.848 39.855 38.000 0.011 0.000 1.289 215 I HN 0.189 nan 8.210 nan 0.000 0.441 216 E N 5.940 125.962 120.200 -0.297 0.000 2.129 216 E HA 0.344 4.694 4.350 -0.001 0.000 0.268 216 E C -1.011 175.499 176.600 -0.151 0.000 0.900 216 E CA -0.349 55.958 56.400 -0.154 0.000 0.755 216 E CB 2.454 31.988 29.700 -0.276 0.000 1.117 216 E HN 0.524 nan 8.360 nan 0.000 0.410 217 E N 2.757 122.922 120.200 -0.059 0.000 2.199 217 E HA 0.347 4.697 4.350 -0.001 0.000 0.265 217 E C -1.130 175.402 176.600 -0.114 0.000 0.882 217 E CA -0.563 55.757 56.400 -0.134 0.000 0.759 217 E CB 1.053 30.731 29.700 -0.037 0.000 1.148 217 E HN 0.159 nan 8.360 nan 0.000 0.412 218 K N 2.238 122.494 120.400 -0.241 0.000 2.443 218 K HA 0.672 4.992 4.320 -0.001 0.000 0.252 218 K C -0.905 175.622 176.600 -0.121 0.000 0.933 218 K CA -0.900 55.307 56.287 -0.134 0.000 0.792 218 K CB 2.246 34.678 32.500 -0.114 0.000 1.185 218 K HN 0.596 nan 8.250 nan 0.000 0.425 219 G N 1.994 110.809 108.800 0.024 0.000 2.667 219 G HA2 0.300 4.259 3.960 -0.001 0.000 0.294 219 G HA3 0.300 4.259 3.960 -0.001 0.000 0.294 219 G C -2.753 172.196 174.900 0.082 0.000 1.467 219 G CA -1.049 44.126 45.100 0.124 0.000 0.852 219 G HN 0.179 nan 8.290 nan 0.000 0.521 220 P HA 0.017 nan 4.420 nan 0.000 0.219 220 P C 1.638 178.961 177.300 0.038 0.000 1.146 220 P CA 1.520 64.647 63.100 0.045 0.000 0.808 220 P CB 0.355 32.079 31.700 0.040 0.000 0.779 221 G N -1.670 107.158 108.800 0.047 0.000 3.189 221 G HA2 0.176 4.136 3.960 -0.001 0.000 0.225 221 G HA3 0.176 4.136 3.960 -0.001 0.000 0.225 221 G C -0.018 174.902 174.900 0.033 0.000 1.159 221 G CA -0.006 45.113 45.100 0.031 0.000 0.763 221 G HN 0.092 nan 8.290 nan 0.000 0.549 222 L N 0.854 122.103 121.223 0.043 0.000 2.292 222 L HA 0.381 4.720 4.340 -0.001 0.000 0.284 222 L C 0.484 177.359 176.870 0.009 0.000 1.065 222 L CA -0.958 53.903 54.840 0.035 0.000 0.806 222 L CB 1.530 43.619 42.059 0.049 0.000 1.175 222 L HN 0.031 nan 8.230 nan 0.000 0.431 223 K N 3.223 123.625 120.400 0.003 0.000 2.270 223 K HA 0.227 4.547 4.320 -0.001 0.000 0.276 223 K C 0.142 176.696 176.600 -0.076 0.000 1.023 223 K CA -0.517 55.757 56.287 -0.023 0.000 0.955 223 K CB 0.607 33.099 32.500 -0.013 0.000 0.975 223 K HN 0.517 nan 8.250 nan 0.000 0.471 224 R N 3.372 123.809 120.500 -0.105 0.000 2.421 224 R HA 0.042 4.382 4.340 -0.001 0.000 0.305 224 R C -0.925 175.173 176.300 -0.338 0.000 1.039 224 R CA 0.248 56.222 56.100 -0.211 0.000 1.003 224 R CB 0.145 30.389 30.300 -0.094 0.000 0.959 224 R HN 0.651 nan 8.270 nan 0.000 0.427 225 N N 2.126 120.454 118.700 -0.621 0.000 2.710 225 N HA 0.246 4.986 4.740 -0.001 0.000 0.257 225 N C -1.821 173.135 175.510 -0.923 0.000 1.327 225 N CA -0.735 51.924 53.050 -0.651 0.000 0.861 225 N CB 2.021 40.219 38.487 -0.481 0.000 1.532 225 N HN 0.576 nan 8.380 nan 0.000 0.499 226 R N 1.697 121.752 120.500 -0.743 0.000 2.599 226 R HA 0.477 4.816 4.340 -0.001 0.000 0.295 226 R C -1.463 174.492 176.300 -0.575 0.000 0.963 226 R CA -0.361 55.496 56.100 -0.405 0.000 0.883 226 R CB 0.891 31.160 30.300 -0.052 0.000 1.171 226 R HN 0.537 nan 8.270 nan 0.000 0.450 227 Y N 2.671 122.990 120.300 0.033 0.000 2.331 227 Y HA 0.395 4.944 4.550 -0.001 0.000 0.334 227 Y C -0.425 175.503 175.900 0.046 0.000 0.960 227 Y CA -0.809 57.308 58.100 0.029 0.000 1.130 227 Y CB 2.316 40.786 38.460 0.018 0.000 1.164 227 Y HN 0.168 nan 8.280 nan 0.000 0.458 228 V N 3.445 123.413 119.914 0.090 0.000 2.459 228 V HA 0.422 4.542 4.120 -0.001 0.000 0.295 228 V C -0.704 175.303 176.094 -0.146 0.000 1.029 228 V CA -0.976 61.261 62.300 -0.105 0.000 0.874 228 V CB 1.837 33.529 31.823 -0.217 0.000 0.985 228 V HN 0.858 nan 8.190 nan 0.000 0.438 229 N N 3.393 121.976 118.700 -0.194 0.000 2.664 229 N HA 0.446 5.186 4.740 -0.001 0.000 0.268 229 N C -1.861 173.703 175.510 0.089 0.000 1.222 229 N CA -0.388 52.635 53.050 -0.045 0.000 0.805 229 N CB 0.697 39.211 38.487 0.046 0.000 1.399 229 N HN 0.420 nan 8.380 nan 0.000 0.547 230 F N 1.678 121.626 119.950 -0.004 0.000 2.411 230 F HA 0.396 4.923 4.527 -0.001 0.000 0.352 230 F C 0.320 175.833 175.800 -0.479 0.000 1.123 230 F CA -0.741 57.112 58.000 -0.245 0.000 1.044 230 F CB 1.592 40.513 39.000 -0.132 0.000 1.135 230 F HN 0.286 nan 8.300 nan 0.000 0.461 231 Q N 3.691 123.275 119.800 -0.359 0.000 2.314 231 Q HA 0.526 4.866 4.340 -0.001 0.000 0.259 231 Q C -1.195 174.479 176.000 -0.544 0.000 0.951 231 Q CA -0.367 55.250 55.803 -0.310 0.000 0.909 231 Q CB 1.683 30.340 28.738 -0.135 0.000 1.236 231 Q HN 0.446 nan 8.270 nan 0.000 0.444 232 F N -0.445 119.537 119.950 0.053 0.000 2.497 232 F HA 0.213 4.740 4.527 -0.001 0.000 0.331 232 F C 1.886 177.694 175.800 0.013 0.000 1.060 232 F CA -0.720 57.294 58.000 0.023 0.000 0.989 232 F CB 1.195 40.217 39.000 0.036 0.000 1.245 232 F HN 0.574 nan 8.300 nan 0.000 0.486 233 T N -2.898 111.773 114.554 0.196 0.000 2.849 233 T HA -0.125 4.224 4.350 -0.001 0.000 0.270 233 T C 0.658 175.423 174.700 0.108 0.000 1.066 233 T CA 1.236 63.399 62.100 0.105 0.000 1.130 233 T CB -0.606 68.306 68.868 0.073 0.000 0.864 233 T HN 0.439 nan 8.240 nan 0.000 0.481 234 S N 0.576 116.367 115.700 0.152 0.000 2.217 234 S HA 0.671 5.141 4.470 -0.001 0.000 0.168 234 S C 0.521 175.207 174.600 0.144 0.000 1.526 234 S CA -0.451 57.812 58.200 0.105 0.000 1.150 234 S CB 0.212 63.442 63.200 0.049 0.000 1.158 234 S HN 1.282 nan 8.310 nan 0.000 0.473 235 G N 1.380 110.274 108.800 0.157 0.000 2.712 235 G HA2 0.163 4.122 3.960 -0.001 0.000 0.683 235 G HA3 0.163 4.122 3.960 -0.001 0.000 0.683 235 G C -0.423 174.648 174.900 0.284 0.000 1.320 235 G CA -0.479 44.727 45.100 0.177 0.000 0.847 235 G HN 1.756 nan 8.290 nan 0.000 0.553 236 S N -1.390 114.452 115.700 0.235 0.000 2.677 236 S HA 0.875 5.344 4.470 -0.001 0.000 0.304 236 S C -0.879 173.889 174.600 0.280 0.000 1.108 236 S CA -0.745 57.592 58.200 0.229 0.000 0.944 236 S CB 2.303 65.568 63.200 0.108 0.000 1.127 236 S HN 1.605 nan 8.310 nan 0.000 0.511 237 L N 1.504 122.889 121.223 0.271 0.000 2.471 237 L HA 0.538 4.877 4.340 -0.001 0.000 0.263 237 L C 0.306 177.248 176.870 0.119 0.000 0.985 237 L CA 0.203 55.201 54.840 0.264 0.000 0.868 237 L CB 1.631 43.964 42.059 0.456 0.000 1.203 237 L HN 0.944 nan 8.230 nan 0.000 0.429 238 E N 1.751 122.006 120.200 0.092 0.000 2.562 238 E HA 0.206 4.555 4.350 -0.001 0.000 0.214 238 E C -0.515 176.114 176.600 0.048 0.000 0.979 238 E CA 0.224 56.650 56.400 0.044 0.000 1.002 238 E CB 0.889 30.620 29.700 0.051 0.000 1.048 238 E HN 0.510 nan 8.360 nan 0.000 0.488 239 E N 0.383 120.629 120.200 0.076 0.000 2.266 239 E HA 0.404 4.754 4.350 -0.001 0.000 0.268 239 E C -0.997 175.647 176.600 0.074 0.000 0.879 239 E CA -0.739 55.693 56.400 0.053 0.000 0.762 239 E CB 3.017 32.739 29.700 0.035 0.000 1.199 239 E HN -0.170 nan 8.360 nan 0.000 0.422 240 V N 2.920 122.830 119.914 -0.006 0.000 2.876 240 V HA 0.360 4.480 4.120 -0.001 0.000 0.312 240 V C -2.254 173.687 176.094 -0.255 0.000 1.085 240 V CA -2.067 60.175 62.300 -0.097 0.000 0.945 240 V CB 2.351 34.227 31.823 0.088 0.000 1.017 240 V HN 0.563 nan 8.190 nan 0.000 0.428 241 P HA 0.028 nan 4.420 nan 0.000 0.265 241 P C -0.465 176.742 177.300 -0.155 0.000 1.187 241 P CA 0.313 63.209 63.100 -0.338 0.000 0.766 241 P CB 0.439 31.891 31.700 -0.414 0.000 0.820 242 S N 2.036 117.672 115.700 -0.106 0.000 2.405 242 S HA 0.333 4.803 4.470 -0.001 0.000 0.291 242 S C -0.283 174.293 174.600 -0.040 0.000 1.137 242 S CA -0.535 57.630 58.200 -0.058 0.000 1.061 242 S CB -0.523 62.647 63.200 -0.050 0.000 1.001 242 S HN 0.211 nan 8.310 nan 0.000 0.507 243 V N 4.433 124.338 119.914 -0.015 0.000 2.680 243 V HA 0.725 4.844 4.120 -0.001 0.000 0.309 243 V C 0.958 177.063 176.094 0.018 0.000 1.052 243 V CA -0.713 61.589 62.300 0.003 0.000 0.908 243 V CB 1.970 33.805 31.823 0.020 0.000 1.001 243 V HN 0.892 nan 8.190 nan 0.000 0.431 244 G N 1.692 110.503 108.800 0.018 0.000 2.477 244 G HA2 0.522 4.482 3.960 -0.001 0.000 0.304 244 G HA3 0.522 4.482 3.960 -0.001 0.000 0.304 244 G C -0.344 174.579 174.900 0.037 0.000 1.175 244 G CA -0.571 44.544 45.100 0.024 0.000 0.907 244 G HN 0.610 nan 8.290 nan 0.000 0.509 245 V N 1.291 121.231 119.914 0.044 0.000 2.694 245 V HA -0.050 4.070 4.120 -0.001 0.000 0.306 245 V C 0.627 176.750 176.094 0.050 0.000 1.054 245 V CA -0.345 61.986 62.300 0.053 0.000 1.161 245 V CB 0.741 32.603 31.823 0.064 0.000 0.916 245 V HN 0.712 nan 8.190 nan 0.000 0.490 246 N N 4.455 123.183 118.700 0.047 0.000 2.414 246 N HA 0.171 4.911 4.740 -0.001 0.000 0.256 246 N C 0.887 176.435 175.510 0.063 0.000 1.029 246 N CA -0.464 52.613 53.050 0.045 0.000 0.948 246 N CB 1.148 39.655 38.487 0.034 0.000 1.102 246 N HN 0.425 nan 8.380 nan 0.000 0.496 247 K N 2.777 123.219 120.400 0.070 0.000 2.211 247 K HA -0.099 4.221 4.320 -0.001 0.000 0.204 247 K C 0.263 176.932 176.600 0.115 0.000 1.047 247 K CA 1.194 57.537 56.287 0.093 0.000 0.935 247 K CB -0.174 32.366 32.500 0.067 0.000 0.728 247 K HN 0.651 nan 8.250 nan 0.000 0.452 248 N N 0.351 119.103 118.700 0.086 0.000 2.268 248 N HA 0.132 4.871 4.740 -0.001 0.000 0.204 248 N C 1.347 176.901 175.510 0.074 0.000 1.124 248 N CA -0.158 52.945 53.050 0.090 0.000 0.838 248 N CB 0.202 38.728 38.487 0.065 0.000 0.994 248 N HN 0.058 nan 8.380 nan 0.000 0.489 249 I N -0.105 120.484 120.570 0.031 0.000 2.361 249 I HA -0.224 3.946 4.170 -0.001 0.000 0.251 249 I C 0.912 176.939 176.117 -0.150 0.000 1.133 249 I CA 1.306 62.553 61.300 -0.089 0.000 1.413 249 I CB 0.081 37.969 38.000 -0.187 0.000 1.073 249 I HN 0.107 nan 8.210 nan 0.000 0.424 250 F N 0.217 120.185 119.950 0.030 0.000 2.259 250 F HA -0.130 4.396 4.527 -0.001 0.000 0.298 250 F C 2.149 177.961 175.800 0.021 0.000 1.088 250 F CA 0.947 58.955 58.000 0.013 0.000 1.358 250 F CB -0.307 38.688 39.000 -0.008 0.000 1.040 250 F HN -0.018 nan 8.300 nan 0.000 0.505 251 L N -0.091 121.248 121.223 0.193 0.000 2.083 251 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 251 L C 2.327 179.262 176.870 0.108 0.000 1.083 251 L CA 1.369 56.294 54.840 0.141 0.000 0.752 251 L CB -0.503 41.626 42.059 0.116 0.000 0.899 251 L HN 0.081 nan 8.230 nan 0.000 0.433 252 K N -0.208 120.238 120.400 0.077 0.000 2.097 252 K HA -0.236 4.084 4.320 -0.001 0.000 0.206 252 K C 1.678 178.320 176.600 0.071 0.000 1.049 252 K CA 1.841 58.165 56.287 0.062 0.000 0.933 252 K CB -0.177 32.344 32.500 0.034 0.000 0.717 252 K HN 0.292 nan 8.250 nan 0.000 0.442 253 D N 0.739 121.180 120.400 0.068 0.000 2.117 253 D HA -0.196 4.444 4.640 -0.001 0.000 0.198 253 D C 2.050 178.406 176.300 0.092 0.000 0.982 253 D CA 1.074 55.138 54.000 0.107 0.000 0.828 253 D CB 0.130 40.995 40.800 0.108 0.000 0.967 253 D HN 0.140 nan 8.370 nan 0.000 0.464 254 Q N -0.189 119.663 119.800 0.087 0.000 2.170 254 Q HA -0.179 4.160 4.340 -0.001 0.000 0.203 254 Q C 1.218 177.297 176.000 0.132 0.000 0.976 254 Q CA 1.608 57.470 55.803 0.100 0.000 0.858 254 Q CB 0.025 28.851 28.738 0.146 0.000 0.907 254 Q HN 0.302 nan 8.270 nan 0.000 0.433 255 D N 0.397 120.865 120.400 0.114 0.000 2.123 255 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 255 D C 1.838 178.170 176.300 0.053 0.000 0.992 255 D CA 1.137 55.198 54.000 0.101 0.000 0.833 255 D CB -0.134 40.723 40.800 0.095 0.000 0.954 255 D HN 0.386 nan 8.370 nan 0.000 0.455 256 I N 0.089 120.693 120.570 0.055 0.000 2.252 256 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 256 I C 2.233 178.320 176.117 -0.050 0.000 1.102 256 I CA 0.559 61.883 61.300 0.041 0.000 1.385 256 I CB -0.206 37.876 38.000 0.137 0.000 1.064 256 I HN -0.110 nan 8.210 nan 0.000 0.414 257 F N 1.349 121.088 119.950 -0.353 0.000 2.126 257 F HA -0.202 4.324 4.527 -0.001 0.000 0.299 257 F C 2.308 177.925 175.800 -0.305 0.000 1.096 257 F CA 1.520 59.207 58.000 -0.521 0.000 1.255 257 F CB -0.423 38.217 39.000 -0.600 0.000 0.997 257 F HN -0.221 nan 8.300 nan 0.000 0.479 258 V N 0.384 120.166 119.914 -0.220 0.000 2.427 258 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 258 V C 2.358 178.247 176.094 -0.342 0.000 1.051 258 V CA 2.101 64.211 62.300 -0.317 0.000 1.048 258 V CB -0.751 31.041 31.823 -0.052 0.000 0.666 258 V HN 0.396 nan 8.190 nan 0.000 0.456 259 Q N -0.247 119.423 119.800 -0.216 0.000 2.124 259 Q HA -0.233 4.107 4.340 -0.001 0.000 0.202 259 Q C 2.360 178.225 176.000 -0.224 0.000 0.977 259 Q CA 1.450 57.143 55.803 -0.182 0.000 0.850 259 Q CB -0.170 28.513 28.738 -0.091 0.000 0.901 259 Q HN 0.621 nan 8.270 nan 0.000 0.429 260 K N 0.442 120.678 120.400 -0.274 0.000 2.097 260 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 260 K C 2.116 178.464 176.600 -0.420 0.000 1.049 260 K CA 0.849 56.972 56.287 -0.273 0.000 0.933 260 K CB -0.088 32.276 32.500 -0.226 0.000 0.717 260 K HN 0.182 nan 8.250 nan 0.000 0.442 261 L N 0.790 121.594 121.223 -0.698 0.000 2.083 261 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 261 L C 1.966 178.580 176.870 -0.427 0.000 1.083 261 L CA 1.075 55.394 54.840 -0.868 0.000 0.752 261 L CB -0.288 40.942 42.059 -1.381 0.000 0.899 261 L HN 0.190 nan 8.230 nan 0.000 0.433 262 L N -0.784 120.262 121.223 -0.295 0.000 2.612 262 L HA 0.021 4.360 4.340 -0.001 0.000 0.230 262 L C 0.277 177.081 176.870 -0.109 0.000 1.140 262 L CA -0.070 54.686 54.840 -0.139 0.000 0.896 262 L CB -0.268 41.682 42.059 -0.182 0.000 1.065 262 L HN 0.231 nan 8.230 nan 0.000 0.447 263 D N 1.092 121.416 120.400 -0.128 0.000 2.775 263 D HA -0.220 4.419 4.640 -0.001 0.000 0.235 263 D C 0.662 176.924 176.300 -0.064 0.000 1.120 263 D CA 0.782 54.736 54.000 -0.077 0.000 0.708 263 D CB -0.751 40.026 40.800 -0.039 0.000 1.084 263 D HN 0.447 nan 8.370 nan 0.000 0.434 264 Q N -0.889 118.861 119.800 -0.082 0.000 2.172 264 Q HA 0.311 4.651 4.340 -0.001 0.000 0.217 264 Q C -0.240 175.734 176.000 -0.043 0.000 0.832 264 Q CA -0.116 55.651 55.803 -0.061 0.000 1.010 264 Q CB 1.458 30.151 28.738 -0.074 0.000 1.133 264 Q HN 0.142 nan 8.270 nan 0.000 0.489 265 V N 1.525 121.417 119.914 -0.037 0.000 2.448 265 V HA 0.250 4.370 4.120 -0.001 0.000 0.295 265 V C 0.336 176.424 176.094 -0.011 0.000 1.025 265 V CA -0.910 61.380 62.300 -0.017 0.000 0.859 265 V CB 1.697 33.518 31.823 -0.004 0.000 0.988 265 V HN 0.330 nan 8.190 nan 0.000 0.431 266 S N 4.103 119.798 115.700 -0.009 0.000 2.569 266 S HA 0.301 4.770 4.470 -0.001 0.000 0.274 266 S C 1.445 176.041 174.600 -0.007 0.000 1.353 266 S CA 0.250 58.444 58.200 -0.009 0.000 1.023 266 S CB 1.208 64.402 63.200 -0.010 0.000 0.876 266 S HN 1.204 nan 8.310 nan 0.000 0.540 267 A N 1.240 124.055 122.820 -0.008 0.000 1.933 267 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 267 A C 2.198 179.772 177.584 -0.017 0.000 1.175 267 A CA 1.482 53.515 52.037 -0.008 0.000 0.628 267 A CB -0.970 18.026 19.000 -0.006 0.000 0.814 267 A HN 0.963 nan 8.150 nan 0.000 0.444 268 E N -0.152 120.038 120.200 -0.018 0.000 2.023 268 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 268 E C 1.520 178.103 176.600 -0.029 0.000 1.003 268 E CA 1.524 57.909 56.400 -0.024 0.000 0.809 268 E CB -0.216 29.471 29.700 -0.021 0.000 0.755 268 E HN 0.539 nan 8.360 nan 0.000 0.449 269 D N 0.492 120.879 120.400 -0.021 0.000 2.144 269 D HA -0.128 4.511 4.640 -0.001 0.000 0.199 269 D C 2.129 178.417 176.300 -0.021 0.000 0.984 269 D CA 0.652 54.640 54.000 -0.019 0.000 0.834 269 D CB -0.251 40.544 40.800 -0.007 0.000 0.955 269 D HN 0.152 nan 8.370 nan 0.000 0.465 270 L N 0.585 121.799 121.223 -0.015 0.000 2.017 270 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 270 L C 2.517 179.344 176.870 -0.071 0.000 1.073 270 L CA 1.261 56.091 54.840 -0.016 0.000 0.745 270 L CB -0.432 41.630 42.059 0.005 0.000 0.894 270 L HN -0.007 nan 8.230 nan 0.000 0.432 271 A N -0.143 122.634 122.820 -0.071 0.000 1.902 271 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 271 A C 2.504 180.020 177.584 -0.113 0.000 1.181 271 A CA 1.674 53.650 52.037 -0.102 0.000 0.623 271 A CB -0.669 18.289 19.000 -0.071 0.000 0.818 271 A HN 0.414 nan 8.150 nan 0.000 0.443 272 A N -0.449 122.321 122.820 -0.083 0.000 1.933 272 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 272 A C 2.037 179.562 177.584 -0.097 0.000 1.175 272 A CA 1.754 53.742 52.037 -0.082 0.000 0.628 272 A CB -0.494 18.469 19.000 -0.062 0.000 0.814 272 A HN 0.668 nan 8.150 nan 0.000 0.444 273 E N -0.153 119.992 120.200 -0.093 0.000 2.072 273 E HA -0.227 4.122 4.350 -0.001 0.000 0.191 273 E C 2.079 178.587 176.600 -0.154 0.000 0.985 273 E CA 1.434 57.778 56.400 -0.094 0.000 0.801 273 E CB -0.131 29.543 29.700 -0.043 0.000 0.750 273 E HN 0.628 nan 8.360 nan 0.000 0.452 274 K N 1.029 121.267 120.400 -0.269 0.000 2.057 274 K HA -0.205 4.114 4.320 -0.001 0.000 0.207 274 K C 2.254 178.649 176.600 -0.341 0.000 1.049 274 K CA 1.517 57.487 56.287 -0.529 0.000 0.931 274 K CB -0.064 31.950 32.500 -0.811 0.000 0.714 274 K HN -0.068 nan 8.250 nan 0.000 0.440 275 K N 0.806 121.077 120.400 -0.214 0.000 2.057 275 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 275 K C 2.325 178.900 176.600 -0.042 0.000 1.049 275 K CA 1.255 57.474 56.287 -0.114 0.000 0.931 275 K CB -0.100 32.343 32.500 -0.096 0.000 0.714 275 K HN 0.078 nan 8.250 nan 0.000 0.440 276 R N 0.740 121.202 120.500 -0.063 0.000 2.075 276 R HA -0.075 4.265 4.340 -0.001 0.000 0.232 276 R C 2.291 178.593 176.300 0.003 0.000 1.126 276 R CA 1.382 57.468 56.100 -0.023 0.000 0.963 276 R CB -0.265 29.988 30.300 -0.079 0.000 0.858 276 R HN 0.253 nan 8.270 nan 0.000 0.435 277 I N 0.686 121.238 120.570 -0.030 0.000 2.208 277 I HA -0.320 3.850 4.170 -0.001 0.000 0.245 277 I C 2.282 178.487 176.117 0.146 0.000 1.097 277 I CA 1.155 62.486 61.300 0.052 0.000 1.363 277 I CB -0.117 37.971 38.000 0.147 0.000 1.051 277 I HN 0.236 nan 8.210 nan 0.000 0.413 278 M N -0.693 118.978 119.600 0.117 0.000 2.254 278 M HA -0.180 4.299 4.480 -0.001 0.000 0.265 278 M C 2.342 178.840 176.300 0.329 0.000 1.066 278 M CA 1.639 57.082 55.300 0.237 0.000 1.123 278 M CB -1.570 31.102 32.600 0.120 0.000 1.388 278 M HN 0.285 nan 8.290 nan 0.000 0.425 279 H N -0.107 119.031 119.070 0.113 0.000 2.353 279 H HA -0.112 4.443 4.556 -0.001 0.000 0.300 279 H C 2.086 177.445 175.328 0.052 0.000 1.090 279 H CA 2.327 58.416 56.048 0.068 0.000 1.327 279 H CB -0.116 29.650 29.762 0.006 0.000 1.383 279 H HN 0.349 nan 8.280 nan 0.000 0.508 280 C N -0.074 119.204 119.300 -0.037 0.000 2.446 280 C HA -0.034 4.426 4.460 -0.001 0.000 0.277 280 C C 2.982 177.945 174.990 -0.045 0.000 1.275 280 C CA 0.821 59.763 59.018 -0.126 0.000 1.727 280 C CB -1.087 26.598 27.740 -0.091 0.000 2.010 280 C HN 0.548 nan 8.230 nan 0.000 0.486 281 L N 0.872 122.178 121.223 0.138 0.000 2.093 281 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 281 L C 2.783 179.807 176.870 0.257 0.000 1.085 281 L CA 1.640 56.642 54.840 0.270 0.000 0.755 281 L CB -0.986 41.354 42.059 0.469 0.000 0.904 281 L HN 0.508 nan 8.230 nan 0.000 0.435 282 G N -0.096 108.833 108.800 0.215 0.000 2.418 282 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 282 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 282 G C 1.631 176.404 174.900 -0.212 0.000 1.158 282 G CA 0.450 45.416 45.100 -0.223 0.000 0.771 282 G HN 0.203 nan 8.290 nan 0.000 0.545 283 L N 0.611 121.705 121.223 -0.214 0.000 2.017 283 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 283 L C 3.439 180.234 176.870 -0.125 0.000 1.073 283 L CA 1.081 55.810 54.840 -0.185 0.000 0.745 283 L CB -0.425 41.493 42.059 -0.236 0.000 0.894 283 L HN 0.306 nan 8.230 nan 0.000 0.432 284 A N -0.915 121.785 122.820 -0.200 0.000 1.908 284 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 284 A C 2.537 179.904 177.584 -0.363 0.000 1.181 284 A CA 2.187 53.985 52.037 -0.398 0.000 0.627 284 A CB -0.799 17.605 19.000 -0.994 0.000 0.818 284 A HN 0.399 nan 8.150 nan 0.000 0.445 285 S N -0.380 115.236 115.700 -0.139 0.000 2.356 285 S HA -0.197 4.273 4.470 -0.001 0.000 0.223 285 S C 1.668 176.269 174.600 0.001 0.000 1.032 285 S CA 1.809 60.104 58.200 0.159 0.000 1.005 285 S CB -0.502 62.847 63.200 0.248 0.000 0.867 285 S HN 0.567 nan 8.310 nan 0.000 0.449 286 D N 0.914 121.277 120.400 -0.061 0.000 2.183 286 D HA 0.041 4.681 4.640 -0.001 0.000 0.203 286 D C 1.877 178.144 176.300 -0.055 0.000 0.969 286 D CA 0.770 54.732 54.000 -0.064 0.000 0.842 286 D CB -0.339 40.413 40.800 -0.080 0.000 0.957 286 D HN 0.456 nan 8.370 nan 0.000 0.484 287 I N 0.699 121.242 120.570 -0.045 0.000 2.226 287 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 287 I C 2.549 178.611 176.117 -0.092 0.000 1.100 287 I CA 1.028 62.324 61.300 -0.008 0.000 1.374 287 I CB -0.149 37.896 38.000 0.076 0.000 1.057 287 I HN -0.001 nan 8.210 nan 0.000 0.413 288 Q N 1.156 120.795 119.800 -0.267 0.000 2.124 288 Q HA -0.240 4.100 4.340 -0.001 0.000 0.202 288 Q C 2.123 177.900 176.000 -0.371 0.000 0.977 288 Q CA 1.570 56.924 55.803 -0.749 0.000 0.850 288 Q CB 0.117 28.383 28.738 -0.786 0.000 0.901 288 Q HN 0.423 nan 8.270 nan 0.000 0.429 289 K N -0.058 120.240 120.400 -0.170 0.000 2.097 289 K HA -0.080 4.239 4.320 -0.001 0.000 0.205 289 K C 2.016 178.607 176.600 -0.015 0.000 1.050 289 K CA 0.980 57.224 56.287 -0.072 0.000 0.938 289 K CB 0.017 32.496 32.500 -0.034 0.000 0.718 289 K HN 0.267 nan 8.250 nan 0.000 0.442 290 L N 0.196 121.408 121.223 -0.018 0.000 2.217 290 L HA -0.154 4.186 4.340 -0.001 0.000 0.211 290 L C 2.195 179.078 176.870 0.020 0.000 1.107 290 L CA 0.556 55.422 54.840 0.043 0.000 0.783 290 L CB -0.314 41.761 42.059 0.025 0.000 0.919 290 L HN 0.296 nan 8.230 nan 0.000 0.442 291 C N -1.266 117.973 119.300 -0.102 0.000 2.468 291 C HA 0.000 4.460 4.460 -0.001 0.000 0.277 291 C C 1.243 175.862 174.990 -0.619 0.000 1.400 291 C CA -0.352 58.505 59.018 -0.267 0.000 1.770 291 C CB -1.337 26.398 27.740 -0.008 0.000 1.905 291 C HN 0.639 nan 8.230 nan 0.000 0.519 292 H N 0.000 119.062 119.070 -0.014 0.000 2.539 292 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 292 H CA 0.000 56.045 56.048 -0.006 0.000 1.023 292 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 292 H HN 0.000 nan 8.280 nan 0.000 0.496