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 1r3f_1_A DATA FIRST_RESID 8 DATA SEQUENCE GRDINGVLLL DKPQGMSSND ALQKVKRIYN ANRAGHTGAL DPLATGMLPI DATA SEQUENCE CLGEATKFSQ YLLDSDKRYR VIARLGQRTD TSDADGQIVE ERPVTFSAEQ DATA SEQUENCE LAAALDTFRG DIEQIPXXXX XXXXXXXXXX XXXXXXXXXX XXXXXITVYE DATA SEQUENCE LLFIRHEGNE LELEIHCSKG TYIRTIIDDL GEKLGCGAHV IYLRRLAVSK DATA SEQUENCE YPVERMVTLE HLRELVEQAE QQDIPAAELL DPLLMPMDSP ASDYPVVNLP DATA SEQUENCE LTSSVYFKNG NPVRTSGAPL EGLVRVTEGE NGKFIGMGEI DDEGRVAPRR DATA SEQUENCE LVVEYPA 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 8 G C 0.000 174.916 174.900 0.027 0.000 0.946 8 G CA 0.000 45.114 45.100 0.024 0.000 0.502 9 R N 0.801 121.323 120.500 0.036 0.000 2.854 9 R HA 0.732 5.071 4.340 -0.001 0.000 0.271 9 R C -1.533 174.794 176.300 0.045 0.000 0.994 9 R CA -1.062 55.061 56.100 0.039 0.000 0.945 9 R CB 2.176 32.501 30.300 0.042 0.000 1.194 9 R HN 0.215 nan 8.270 nan 0.000 0.476 10 D N 2.124 122.550 120.400 0.042 0.000 2.380 10 D HA 0.223 4.863 4.640 -0.001 0.000 0.230 10 D C -0.779 175.552 176.300 0.053 0.000 1.154 10 D CA -0.034 53.993 54.000 0.045 0.000 0.859 10 D CB 1.278 42.103 40.800 0.040 0.000 1.045 10 D HN 0.330 nan 8.370 nan 0.000 0.495 11 I N 2.371 122.975 120.570 0.057 0.000 2.498 11 I HA 0.254 4.424 4.170 -0.001 0.000 0.290 11 I C -1.254 174.889 176.117 0.043 0.000 1.032 11 I CA -0.646 60.691 61.300 0.061 0.000 1.073 11 I CB 1.356 39.412 38.000 0.093 0.000 1.251 11 I HN 0.027 nan 8.210 nan 0.000 0.426 12 N N 5.792 124.520 118.700 0.046 0.000 2.362 12 N HA 0.875 5.614 4.740 -0.001 0.000 0.298 12 N C -0.274 175.249 175.510 0.021 0.000 1.048 12 N CA -0.341 52.737 53.050 0.048 0.000 0.858 12 N CB 2.024 40.560 38.487 0.082 0.000 1.218 12 N HN 0.982 nan 8.380 nan 0.000 0.488 13 G N -0.602 108.200 108.800 0.005 0.000 2.359 13 G HA2 0.209 4.168 3.960 -0.001 0.000 0.293 13 G HA3 0.209 4.168 3.960 -0.001 0.000 0.293 13 G C -2.073 172.794 174.900 -0.054 0.000 1.300 13 G CA -0.676 44.410 45.100 -0.023 0.000 0.888 13 G HN 0.317 nan 8.290 nan 0.000 0.541 14 V N 1.212 121.084 119.914 -0.070 0.000 2.531 14 V HA 0.616 4.735 4.120 -0.001 0.000 0.301 14 V C -0.297 175.689 176.094 -0.179 0.000 1.034 14 V CA -0.903 61.335 62.300 -0.104 0.000 0.865 14 V CB 1.651 33.446 31.823 -0.047 0.000 0.995 14 V HN 0.822 nan 8.190 nan 0.000 0.424 15 L N 6.521 127.615 121.223 -0.215 0.000 2.264 15 L HA 0.533 4.873 4.340 -0.001 0.000 0.289 15 L C -0.494 176.265 176.870 -0.185 0.000 1.044 15 L CA -0.201 54.518 54.840 -0.202 0.000 0.807 15 L CB 1.255 43.165 42.059 -0.248 0.000 1.192 15 L HN 0.618 nan 8.230 nan 0.000 0.425 16 L N 6.497 127.600 121.223 -0.201 0.000 2.356 16 L HA 0.214 4.554 4.340 -0.001 0.000 0.282 16 L C -0.006 176.795 176.870 -0.116 0.000 1.132 16 L CA -0.426 54.277 54.840 -0.228 0.000 0.923 16 L CB 0.766 42.649 42.059 -0.293 0.000 1.278 16 L HN 0.485 nan 8.230 nan 0.000 0.436 17 L N 2.767 123.939 121.223 -0.086 0.000 2.371 17 L HA 0.277 4.617 4.340 -0.001 0.000 0.272 17 L C 0.190 177.033 176.870 -0.044 0.000 1.124 17 L CA 0.186 55.004 54.840 -0.037 0.000 0.816 17 L CB 0.983 43.034 42.059 -0.014 0.000 1.129 17 L HN 0.317 nan 8.230 nan 0.000 0.448 18 D N 4.779 125.165 120.400 -0.024 0.000 2.441 18 D HA 0.071 4.711 4.640 -0.001 0.000 0.221 18 D C -0.290 175.999 176.300 -0.019 0.000 1.156 18 D CA -0.171 53.811 54.000 -0.029 0.000 0.896 18 D CB 0.296 41.085 40.800 -0.018 0.000 1.028 18 D HN 0.466 nan 8.370 nan 0.000 0.509 19 K N 4.380 124.762 120.400 -0.030 0.000 2.447 19 K HA 0.148 4.468 4.320 -0.001 0.000 0.281 19 K C -2.327 174.265 176.600 -0.013 0.000 1.031 19 K CA -1.203 55.072 56.287 -0.020 0.000 1.019 19 K CB 0.556 33.038 32.500 -0.031 0.000 0.918 19 K HN 0.212 nan 8.250 nan 0.000 0.476 20 P HA -0.055 nan 4.420 nan 0.000 0.269 20 P C -0.973 176.327 177.300 0.001 0.000 1.209 20 P CA -0.232 62.871 63.100 0.005 0.000 0.776 20 P CB 0.567 32.274 31.700 0.013 0.000 0.876 21 Q N 1.997 121.799 119.800 0.003 0.000 2.300 21 Q HA 0.130 4.470 4.340 -0.001 0.000 0.280 21 Q C 1.374 177.378 176.000 0.007 0.000 1.033 21 Q CA 1.736 57.539 55.803 0.000 0.000 0.903 21 Q CB -0.190 28.555 28.738 0.011 0.000 1.195 21 Q HN 0.863 nan 8.270 nan 0.000 0.386 22 G N 3.689 112.491 108.800 0.004 0.000 2.299 22 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.237 22 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.237 22 G C 0.377 175.283 174.900 0.010 0.000 1.027 22 G CA 0.317 45.423 45.100 0.010 0.000 0.619 22 G HN 0.598 nan 8.290 nan 0.000 0.513 23 M N 2.957 122.563 119.600 0.009 0.000 2.228 23 M HA 0.507 4.986 4.480 -0.001 0.000 0.351 23 M C 1.237 177.544 176.300 0.011 0.000 1.233 23 M CA 0.375 55.683 55.300 0.012 0.000 1.129 23 M CB 0.707 33.315 32.600 0.013 0.000 1.604 23 M HN 0.699 nan 8.290 nan 0.000 0.457 24 S N 2.995 118.705 115.700 0.018 0.000 2.603 24 S HA 0.183 4.653 4.470 -0.001 0.000 0.268 24 S C 0.768 175.383 174.600 0.024 0.000 1.317 24 S CA -0.493 57.719 58.200 0.020 0.000 1.012 24 S CB 1.379 64.597 63.200 0.031 0.000 0.926 24 S HN 0.814 nan 8.310 nan 0.000 0.539 25 S N 1.439 117.146 115.700 0.011 0.000 2.399 25 S HA -0.137 4.333 4.470 -0.001 0.000 0.231 25 S C 1.921 176.599 174.600 0.131 0.000 1.022 25 S CA 1.138 59.341 58.200 0.006 0.000 0.983 25 S CB -0.747 62.344 63.200 -0.182 0.000 0.803 25 S HN 0.860 nan 8.310 nan 0.000 0.480 26 N N 1.165 119.952 118.700 0.145 0.000 2.142 26 N HA -0.151 4.588 4.740 -0.001 0.000 0.186 26 N C 0.846 176.405 175.510 0.082 0.000 1.023 26 N CA 1.331 54.463 53.050 0.137 0.000 0.852 26 N CB -0.131 38.416 38.487 0.099 0.000 0.998 26 N HN 0.244 nan 8.380 nan 0.000 0.424 27 D N 0.782 121.219 120.400 0.061 0.000 2.144 27 D HA -0.053 4.586 4.640 -0.001 0.000 0.200 27 D C 1.857 178.185 176.300 0.046 0.000 0.978 27 D CA 0.967 54.993 54.000 0.044 0.000 0.833 27 D CB -0.372 40.449 40.800 0.034 0.000 0.961 27 D HN 0.387 nan 8.370 nan 0.000 0.470 28 A N 0.910 123.760 122.820 0.050 0.000 1.902 28 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 28 A C 2.167 179.786 177.584 0.059 0.000 1.181 28 A CA 1.093 53.158 52.037 0.047 0.000 0.623 28 A CB -0.730 18.291 19.000 0.035 0.000 0.818 28 A HN 0.258 nan 8.150 nan 0.000 0.443 29 L N -0.480 120.792 121.223 0.082 0.000 2.012 29 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 29 L C 2.352 179.253 176.870 0.053 0.000 1.073 29 L CA 2.421 57.307 54.840 0.078 0.000 0.748 29 L CB -0.742 41.377 42.059 0.101 0.000 0.891 29 L HN 0.348 nan 8.230 nan 0.000 0.431 30 Q N 0.279 120.107 119.800 0.047 0.000 2.096 30 Q HA -0.225 4.115 4.340 -0.001 0.000 0.204 30 Q C 2.261 178.287 176.000 0.044 0.000 0.982 30 Q CA 1.903 57.729 55.803 0.038 0.000 0.850 30 Q CB -0.420 28.337 28.738 0.031 0.000 0.901 30 Q HN 0.610 nan 8.270 nan 0.000 0.422 31 K N -0.118 120.309 120.400 0.046 0.000 2.057 31 K HA -0.065 4.255 4.320 -0.001 0.000 0.207 31 K C 2.205 178.848 176.600 0.071 0.000 1.049 31 K CA 1.200 57.516 56.287 0.048 0.000 0.931 31 K CB -0.077 32.448 32.500 0.042 0.000 0.714 31 K HN -0.018 nan 8.250 nan 0.000 0.440 32 V N 1.948 121.914 119.914 0.086 0.000 2.358 32 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 32 V C 2.360 178.561 176.094 0.177 0.000 1.047 32 V CA 1.623 64.009 62.300 0.144 0.000 1.035 32 V CB -0.377 31.505 31.823 0.098 0.000 0.658 32 V HN 0.333 nan 8.190 nan 0.000 0.452 33 K N 0.349 120.810 120.400 0.102 0.000 2.063 33 K HA -0.249 4.071 4.320 -0.001 0.000 0.208 33 K C 2.367 179.031 176.600 0.106 0.000 1.048 33 K CA 1.880 58.222 56.287 0.092 0.000 0.928 33 K CB -0.156 32.373 32.500 0.048 0.000 0.713 33 K HN 0.335 nan 8.250 nan 0.000 0.442 34 R N 0.601 121.149 120.500 0.079 0.000 2.073 34 R HA -0.027 4.313 4.340 -0.001 0.000 0.229 34 R C 2.282 178.611 176.300 0.048 0.000 1.120 34 R CA 1.301 57.434 56.100 0.054 0.000 0.967 34 R CB -0.191 30.130 30.300 0.034 0.000 0.862 34 R HN 0.235 nan 8.270 nan 0.000 0.436 35 I N -0.191 120.414 120.570 0.057 0.000 2.286 35 I HA -0.281 3.889 4.170 -0.001 0.000 0.248 35 I C 1.289 177.345 176.117 -0.102 0.000 1.115 35 I CA 1.358 62.645 61.300 -0.023 0.000 1.392 35 I CB -0.114 37.874 38.000 -0.020 0.000 1.065 35 I HN 0.250 nan 8.210 nan 0.000 0.418 36 Y N 0.136 120.434 120.300 -0.003 0.000 2.466 36 Y HA 0.040 4.590 4.550 -0.000 0.000 0.272 36 Y C 1.066 176.967 175.900 0.002 0.000 1.169 36 Y CA 0.040 58.140 58.100 -0.001 0.000 1.285 36 Y CB -0.223 38.238 38.460 0.003 0.000 1.078 36 Y HN 0.236 nan 8.280 nan 0.000 0.523 37 N N 0.407 119.175 118.700 0.113 0.000 2.716 37 N HA -0.227 4.513 4.740 -0.001 0.000 0.250 37 N C -0.547 175.013 175.510 0.083 0.000 1.033 37 N CA 0.504 53.596 53.050 0.070 0.000 0.727 37 N CB -0.889 37.620 38.487 0.035 0.000 0.950 37 N HN 0.311 nan 8.380 nan 0.000 0.541 38 A N 0.188 123.071 122.820 0.105 0.000 2.401 38 A HA 0.375 4.695 4.320 -0.001 0.000 0.259 38 A C 1.245 178.858 177.584 0.048 0.000 1.103 38 A CA -0.289 51.795 52.037 0.078 0.000 0.789 38 A CB 0.355 19.396 19.000 0.068 0.000 1.035 38 A HN 0.480 nan 8.150 nan 0.000 0.491 39 N N 0.288 119.011 118.700 0.039 0.000 2.457 39 N HA -0.001 4.739 4.740 -0.001 0.000 0.180 39 N C 0.307 175.829 175.510 0.020 0.000 1.050 39 N CA 0.775 53.842 53.050 0.027 0.000 0.906 39 N CB 0.085 38.587 38.487 0.026 0.000 0.968 39 N HN 0.679 nan 8.380 nan 0.000 0.445 40 R N -0.053 120.459 120.500 0.021 0.000 2.533 40 R HA 0.628 4.968 4.340 -0.001 0.000 0.288 40 R C -1.845 174.459 176.300 0.006 0.000 1.039 40 R CA -0.405 55.702 56.100 0.011 0.000 0.909 40 R CB 1.663 31.972 30.300 0.015 0.000 1.195 40 R HN -0.007 nan 8.270 nan 0.000 0.438 41 A N 1.917 124.734 122.820 -0.005 0.000 2.589 41 A HA 0.837 5.157 4.320 -0.001 0.000 0.296 41 A C -1.268 176.296 177.584 -0.034 0.000 1.062 41 A CA -0.257 51.771 52.037 -0.014 0.000 0.686 41 A CB 1.940 20.936 19.000 -0.007 0.000 1.282 41 A HN 0.870 nan 8.150 nan 0.000 0.404 42 G N 0.338 109.117 108.800 -0.036 0.000 2.576 42 G HA2 0.647 4.607 3.960 -0.001 0.000 0.290 42 G HA3 0.647 4.607 3.960 -0.001 0.000 0.290 42 G C -0.966 173.920 174.900 -0.024 0.000 1.442 42 G CA -0.141 44.905 45.100 -0.089 0.000 0.792 42 G HN 1.416 nan 8.290 nan 0.000 0.491 43 H N -2.490 116.585 119.070 0.008 0.000 2.649 43 H HA 0.725 5.281 4.556 -0.000 0.000 0.337 43 H C -0.021 175.320 175.328 0.022 0.000 1.282 43 H CA -0.080 55.974 56.048 0.010 0.000 1.333 43 H CB 2.040 31.806 29.762 0.007 0.000 1.787 43 H HN 0.588 nan 8.280 nan 0.000 0.632 44 T N -2.410 112.328 114.554 0.306 0.000 3.293 44 T HA 0.491 4.840 4.350 -0.001 0.000 0.276 44 T C 0.392 175.195 174.700 0.171 0.000 1.003 44 T CA -0.161 62.063 62.100 0.207 0.000 0.916 44 T CB -0.601 68.356 68.868 0.148 0.000 1.134 44 T HN 1.109 nan 8.240 nan 0.000 0.530 45 G N 0.563 109.500 108.800 0.229 0.000 2.760 45 G HA2 0.450 4.409 3.960 -0.001 0.000 0.540 45 G HA3 0.450 4.409 3.960 -0.001 0.000 0.540 45 G C -0.303 174.437 174.900 -0.266 0.000 1.476 45 G CA -0.643 44.478 45.100 0.035 0.000 0.949 45 G HN 0.808 nan 8.290 nan 0.000 0.633 46 A N 1.577 124.237 122.820 -0.266 0.000 2.520 46 A HA 0.602 4.922 4.320 -0.001 0.000 0.245 46 A C 0.455 177.949 177.584 -0.150 0.000 1.072 46 A CA 0.218 52.056 52.037 -0.331 0.000 0.761 46 A CB 0.839 19.776 19.000 -0.106 0.000 1.004 46 A HN 2.083 nan 8.150 nan 0.000 0.499 47 L N 2.327 123.464 121.223 -0.145 0.000 2.307 47 L HA 0.393 4.733 4.340 -0.001 0.000 0.282 47 L C 0.156 177.018 176.870 -0.013 0.000 1.051 47 L CA -0.507 54.307 54.840 -0.042 0.000 0.804 47 L CB 1.148 43.176 42.059 -0.052 0.000 1.197 47 L HN 0.760 nan 8.230 nan 0.000 0.431 48 D N 6.153 126.571 120.400 0.030 0.000 2.662 48 D HA -0.043 4.596 4.640 -0.001 0.000 0.233 48 D C -1.766 174.541 176.300 0.011 0.000 1.129 48 D CA -0.877 53.139 54.000 0.026 0.000 0.851 48 D CB 1.176 41.999 40.800 0.038 0.000 1.152 48 D HN 0.445 nan 8.370 nan 0.000 0.507 49 P HA -0.141 nan 4.420 nan 0.000 0.217 49 P C 1.325 178.626 177.300 0.002 0.000 1.148 49 P CA 1.064 64.167 63.100 0.005 0.000 0.828 49 P CB 0.116 31.822 31.700 0.010 0.000 0.783 50 L N -2.644 118.581 121.223 0.004 0.000 2.478 50 L HA 0.084 4.423 4.340 -0.001 0.000 0.223 50 L C 1.292 178.148 176.870 -0.023 0.000 1.140 50 L CA -0.268 54.571 54.840 -0.002 0.000 0.842 50 L CB -0.631 41.431 42.059 0.006 0.000 0.953 50 L HN -0.068 nan 8.230 nan 0.000 0.452 51 A N -0.056 122.753 122.820 -0.019 0.000 2.252 51 A HA 0.597 4.916 4.320 -0.001 0.000 0.305 51 A C 0.339 177.887 177.584 -0.060 0.000 1.097 51 A CA -0.094 51.917 52.037 -0.043 0.000 0.849 51 A CB 0.607 19.631 19.000 0.040 0.000 1.142 51 A HN 0.213 nan 8.150 nan 0.000 0.499 52 T N -2.585 111.907 114.554 -0.104 0.000 2.883 52 T HA 0.870 5.220 4.350 -0.001 0.000 0.284 52 T C 0.285 174.927 174.700 -0.097 0.000 1.041 52 T CA -0.003 62.047 62.100 -0.082 0.000 1.007 52 T CB 1.340 70.163 68.868 -0.074 0.000 1.220 52 T HN 2.631 nan 8.240 nan 0.000 0.552 53 G N 0.168 108.920 108.800 -0.080 0.000 2.422 53 G HA2 0.088 4.048 3.960 -0.001 0.000 0.607 53 G HA3 0.088 4.048 3.960 -0.001 0.000 0.607 53 G C -0.476 174.361 174.900 -0.104 0.000 1.270 53 G CA -0.537 44.501 45.100 -0.105 0.000 0.992 53 G HN 1.072 nan 8.290 nan 0.000 0.499 54 M N 0.288 119.813 119.600 -0.125 0.000 2.327 54 M HA 0.378 4.858 4.480 -0.001 0.000 0.353 54 M C -0.422 175.814 176.300 -0.107 0.000 1.539 54 M CA 0.133 55.364 55.300 -0.114 0.000 1.039 54 M CB -0.106 32.428 32.600 -0.111 0.000 1.967 54 M HN 0.795 nan 8.290 nan 0.000 0.459 55 L N 9.540 130.707 121.223 -0.094 0.000 2.442 55 L HA 0.574 4.913 4.340 -0.001 0.000 0.261 55 L C -2.596 174.226 176.870 -0.078 0.000 1.000 55 L CA -1.759 53.035 54.840 -0.077 0.000 0.882 55 L CB 1.461 43.482 42.059 -0.063 0.000 1.207 55 L HN 0.403 nan 8.230 nan 0.000 0.443 56 P HA 0.216 nan 4.420 nan 0.000 0.271 56 P C -0.872 176.410 177.300 -0.031 0.000 1.226 56 P CA 0.097 63.127 63.100 -0.117 0.000 0.765 56 P CB 0.482 32.132 31.700 -0.084 0.000 0.835 57 I N 4.252 124.787 120.570 -0.059 0.000 2.354 57 I HA 0.173 4.343 4.170 -0.001 0.000 0.286 57 I C 0.060 176.149 176.117 -0.046 0.000 1.007 57 I CA -0.753 60.534 61.300 -0.021 0.000 1.167 57 I CB 0.615 38.592 38.000 -0.039 0.000 1.320 57 I HN 0.269 nan 8.210 nan 0.000 0.458 58 C N 7.333 126.633 119.300 0.001 0.000 2.452 58 C HA 0.550 5.010 4.460 -0.001 0.000 0.379 58 C C 0.581 175.561 174.990 -0.016 0.000 1.275 58 C CA -0.517 58.506 59.018 0.009 0.000 2.056 58 C CB 0.159 27.937 27.740 0.064 0.000 2.506 58 C HN 0.522 nan 8.230 nan 0.000 0.560 59 L N 3.398 124.602 121.223 -0.031 0.000 2.346 59 L HA 0.683 5.023 4.340 -0.001 0.000 0.274 59 L C 1.010 177.890 176.870 0.016 0.000 1.007 59 L CA 0.137 54.956 54.840 -0.034 0.000 0.818 59 L CB 1.214 43.210 42.059 -0.105 0.000 1.284 59 L HN 1.004 nan 8.230 nan 0.000 0.424 60 G N 1.686 110.502 108.800 0.027 0.000 2.611 60 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.301 60 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.301 60 G C 0.742 175.690 174.900 0.080 0.000 1.233 60 G CA 0.357 45.488 45.100 0.051 0.000 0.993 60 G HN 0.676 nan 8.290 nan 0.000 0.553 61 E N 0.771 121.043 120.200 0.120 0.000 2.267 61 E HA -0.055 4.295 4.350 -0.001 0.000 0.197 61 E C 2.888 179.660 176.600 0.286 0.000 0.998 61 E CA 1.694 58.210 56.400 0.192 0.000 0.830 61 E CB -0.800 29.053 29.700 0.255 0.000 0.751 61 E HN 0.923 nan 8.360 nan 0.000 0.491 62 A N 1.255 124.216 122.820 0.235 0.000 2.024 62 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 62 A C 2.442 180.178 177.584 0.253 0.000 1.164 62 A CA 2.236 54.439 52.037 0.277 0.000 0.643 62 A CB -1.004 18.080 19.000 0.141 0.000 0.806 62 A HN 0.423 nan 8.150 nan 0.000 0.451 63 T N -2.017 112.615 114.554 0.131 0.000 2.881 63 T HA -0.139 4.211 4.350 -0.001 0.000 0.270 63 T C 1.704 176.401 174.700 -0.004 0.000 1.068 63 T CA 1.578 63.714 62.100 0.060 0.000 1.131 63 T CB -0.376 68.501 68.868 0.015 0.000 0.871 63 T HN 0.547 nan 8.240 nan 0.000 0.479 64 K N 0.146 120.489 120.400 -0.096 0.000 2.280 64 K HA 0.023 4.343 4.320 -0.001 0.000 0.202 64 K C 0.604 176.870 176.600 -0.557 0.000 1.047 64 K CA 1.076 57.118 56.287 -0.409 0.000 0.942 64 K CB -0.193 31.875 32.500 -0.720 0.000 0.739 64 K HN 0.505 nan 8.250 nan 0.000 0.457 65 F N -0.422 119.639 119.950 0.184 0.000 2.708 65 F HA 0.194 4.721 4.527 -0.001 0.000 0.300 65 F C 1.593 177.514 175.800 0.203 0.000 1.118 65 F CA -0.316 57.867 58.000 0.305 0.000 1.307 65 F CB 0.492 39.719 39.000 0.378 0.000 0.986 65 F HN -0.181 nan 8.300 nan 0.000 0.522 66 S N 0.566 116.365 115.700 0.165 0.000 2.383 66 S HA -0.265 4.205 4.470 -0.001 0.000 0.229 66 S C 2.306 176.928 174.600 0.036 0.000 1.030 66 S CA 1.709 59.978 58.200 0.114 0.000 1.002 66 S CB -0.368 62.866 63.200 0.057 0.000 0.829 66 S HN 0.648 nan 8.310 nan 0.000 0.467 67 Q N 0.076 119.794 119.800 -0.137 0.000 2.197 67 Q HA -0.208 4.132 4.340 -0.001 0.000 0.207 67 Q C 1.274 177.142 176.000 -0.220 0.000 0.984 67 Q CA 1.718 57.372 55.803 -0.249 0.000 0.869 67 Q CB -0.785 27.695 28.738 -0.430 0.000 0.906 67 Q HN 0.619 nan 8.270 nan 0.000 0.426 68 Y N 0.578 120.990 120.300 0.186 0.000 2.509 68 Y HA 0.046 4.596 4.550 -0.001 0.000 0.293 68 Y C 1.865 177.865 175.900 0.167 0.000 1.133 68 Y CA 0.502 58.743 58.100 0.234 0.000 1.283 68 Y CB 0.016 38.669 38.460 0.323 0.000 1.001 68 Y HN 0.085 nan 8.280 nan 0.000 0.555 69 L N -1.269 120.089 121.223 0.224 0.000 2.298 69 L HA -0.029 4.310 4.340 -0.001 0.000 0.209 69 L C 2.240 179.185 176.870 0.125 0.000 1.084 69 L CA 0.322 55.264 54.840 0.170 0.000 0.816 69 L CB -0.185 41.989 42.059 0.192 0.000 0.967 69 L HN 0.255 nan 8.230 nan 0.000 0.460 70 L N -0.029 121.253 121.223 0.099 0.000 2.042 70 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 70 L C 1.117 178.029 176.870 0.070 0.000 1.076 70 L CA 1.582 56.465 54.840 0.073 0.000 0.749 70 L CB -0.091 41.995 42.059 0.045 0.000 0.893 70 L HN 0.324 nan 8.230 nan 0.000 0.432 71 D N -0.416 120.035 120.400 0.085 0.000 2.336 71 D HA 0.055 4.695 4.640 -0.001 0.000 0.228 71 D C 0.620 176.977 176.300 0.096 0.000 1.120 71 D CA 0.138 54.191 54.000 0.088 0.000 0.839 71 D CB 0.411 41.274 40.800 0.105 0.000 0.932 71 D HN 0.144 nan 8.370 nan 0.000 0.509 72 S N 1.002 116.757 115.700 0.092 0.000 2.681 72 S HA 0.138 4.608 4.470 -0.001 0.000 0.270 72 S C -0.097 174.557 174.600 0.090 0.000 1.209 72 S CA -0.806 57.437 58.200 0.070 0.000 0.988 72 S CB 0.991 64.224 63.200 0.054 0.000 1.006 72 S HN 0.160 nan 8.310 nan 0.000 0.558 73 D N 0.821 121.278 120.400 0.094 0.000 2.354 73 D HA 0.419 5.059 4.640 -0.001 0.000 0.247 73 D C -0.836 175.583 176.300 0.198 0.000 1.138 73 D CA -0.333 53.771 54.000 0.172 0.000 0.958 73 D CB 0.606 41.495 40.800 0.149 0.000 1.144 73 D HN 0.221 nan 8.370 nan 0.000 0.458 74 K N -0.545 120.018 120.400 0.271 0.000 2.512 74 K HA 0.476 4.796 4.320 -0.001 0.000 0.263 74 K C -0.782 176.022 176.600 0.340 0.000 0.966 74 K CA -0.750 55.678 56.287 0.235 0.000 0.851 74 K CB 2.879 35.516 32.500 0.229 0.000 1.395 74 K HN 0.368 nan 8.250 nan 0.000 0.440 75 R N 1.744 122.334 120.500 0.151 0.000 2.561 75 R HA 0.485 4.824 4.340 -0.001 0.000 0.297 75 R C -1.446 174.867 176.300 0.021 0.000 0.969 75 R CA -0.527 55.661 56.100 0.147 0.000 0.879 75 R CB 0.815 31.099 30.300 -0.027 0.000 1.178 75 R HN 0.626 nan 8.270 nan 0.000 0.445 76 Y N 1.496 121.829 120.300 0.056 0.000 2.536 76 Y HA 0.470 5.019 4.550 -0.001 0.000 0.347 76 Y C -0.313 175.612 175.900 0.042 0.000 1.000 76 Y CA -0.900 57.218 58.100 0.030 0.000 1.051 76 Y CB 1.841 40.310 38.460 0.015 0.000 1.259 76 Y HN 0.483 nan 8.280 nan 0.000 0.468 77 R N 1.489 122.121 120.500 0.220 0.000 2.387 77 R HA 0.764 5.104 4.340 -0.001 0.000 0.314 77 R C -2.191 174.256 176.300 0.244 0.000 0.958 77 R CA -0.742 55.482 56.100 0.207 0.000 0.846 77 R CB 1.359 31.792 30.300 0.221 0.000 1.147 77 R HN 0.551 nan 8.270 nan 0.000 0.447 78 V N 6.202 126.238 119.914 0.204 0.000 2.789 78 V HA 0.628 4.748 4.120 -0.001 0.000 0.311 78 V C -1.166 175.030 176.094 0.170 0.000 1.073 78 V CA -0.809 61.599 62.300 0.180 0.000 0.921 78 V CB 1.916 33.778 31.823 0.066 0.000 1.009 78 V HN 0.820 nan 8.190 nan 0.000 0.426 79 I N 5.797 126.487 120.570 0.199 0.000 2.436 79 I HA 0.780 4.949 4.170 -0.001 0.000 0.289 79 I C 0.082 176.224 176.117 0.041 0.000 1.010 79 I CA -0.598 60.765 61.300 0.105 0.000 1.098 79 I CB 1.892 39.945 38.000 0.088 0.000 1.266 79 I HN 0.775 nan 8.210 nan 0.000 0.434 80 A N 5.411 128.227 122.820 -0.006 0.000 2.355 80 A HA 0.806 5.125 4.320 -0.001 0.000 0.324 80 A C -0.569 176.954 177.584 -0.102 0.000 1.117 80 A CA -0.672 51.318 52.037 -0.078 0.000 0.785 80 A CB 1.429 20.390 19.000 -0.064 0.000 1.254 80 A HN 0.716 nan 8.150 nan 0.000 0.453 81 R N 1.876 122.220 120.500 -0.260 0.000 2.207 81 R HA 0.577 4.917 4.340 -0.001 0.000 0.334 81 R C -1.214 175.036 176.300 -0.083 0.000 1.013 81 R CA -0.126 55.853 56.100 -0.202 0.000 0.858 81 R CB -0.078 29.994 30.300 -0.380 0.000 1.094 81 R HN 0.650 nan 8.270 nan 0.000 0.457 82 L N 3.794 125.040 121.223 0.037 0.000 2.379 82 L HA 0.480 4.820 4.340 -0.001 0.000 0.269 82 L C 1.337 178.275 176.870 0.114 0.000 1.084 82 L CA 0.245 55.146 54.840 0.102 0.000 0.802 82 L CB 1.590 43.757 42.059 0.180 0.000 1.175 82 L HN 0.978 nan 8.230 nan 0.000 0.448 83 G N 1.209 110.084 108.800 0.124 0.000 2.217 83 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.246 83 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.246 83 G C 0.091 175.056 174.900 0.109 0.000 0.990 83 G CA -0.273 44.891 45.100 0.106 0.000 0.627 83 G HN 0.579 nan 8.290 nan 0.000 0.522 84 Q N -0.351 119.543 119.800 0.156 0.000 2.285 84 Q HA 0.598 4.937 4.340 -0.001 0.000 0.269 84 Q C -0.442 175.683 176.000 0.209 0.000 1.030 84 Q CA -0.771 55.132 55.803 0.166 0.000 0.788 84 Q CB 2.336 31.192 28.738 0.197 0.000 1.266 84 Q HN 0.294 nan 8.270 nan 0.000 0.438 85 R N 1.195 121.742 120.500 0.078 0.000 2.407 85 R HA 0.553 4.892 4.340 -0.001 0.000 0.303 85 R C -0.738 175.522 176.300 -0.067 0.000 0.981 85 R CA -0.008 56.118 56.100 0.043 0.000 0.905 85 R CB 1.710 32.028 30.300 0.031 0.000 1.099 85 R HN 0.586 nan 8.270 nan 0.000 0.459 86 T N 0.255 114.733 114.554 -0.128 0.000 2.940 86 T HA 0.145 4.495 4.350 -0.001 0.000 0.288 86 T C -0.403 174.243 174.700 -0.091 0.000 1.045 86 T CA -0.796 61.189 62.100 -0.192 0.000 1.018 86 T CB 1.066 69.696 68.868 -0.396 0.000 1.151 86 T HN 0.695 nan 8.240 nan 0.000 0.529 87 D N 0.573 120.926 120.400 -0.079 0.000 2.870 87 D HA 0.181 4.820 4.640 -0.001 0.000 0.241 87 D C 0.989 177.266 176.300 -0.038 0.000 1.234 87 D CA 0.038 54.010 54.000 -0.047 0.000 0.844 87 D CB -0.455 40.321 40.800 -0.040 0.000 1.051 87 D HN 0.579 nan 8.370 nan 0.000 0.469 88 T N -6.186 108.347 114.554 -0.036 0.000 3.418 88 T HA 0.067 4.417 4.350 -0.001 0.000 0.282 88 T C 0.793 175.490 174.700 -0.004 0.000 0.863 88 T CA 0.218 62.306 62.100 -0.020 0.000 0.823 88 T CB -0.502 68.357 68.868 -0.015 0.000 1.239 88 T HN 0.009 nan 8.240 nan 0.000 0.766 89 S N 1.395 117.096 115.700 0.003 0.000 3.361 89 S HA -0.090 4.380 4.470 -0.001 0.000 0.288 89 S C -0.307 174.359 174.600 0.111 0.000 1.269 89 S CA 1.533 59.763 58.200 0.050 0.000 0.976 89 S CB -1.772 61.441 63.200 0.021 0.000 1.162 89 S HN 1.224 nan 8.310 nan 0.000 0.643 90 D N -1.666 118.798 120.400 0.106 0.000 2.596 90 D HA 0.826 5.466 4.640 -0.001 0.000 0.262 90 D C 0.832 177.258 176.300 0.210 0.000 1.210 90 D CA -0.248 53.864 54.000 0.187 0.000 0.873 90 D CB 0.528 41.381 40.800 0.088 0.000 1.408 90 D HN 0.056 nan 8.370 nan 0.000 0.441 91 A N 0.236 123.222 122.820 0.277 0.000 1.896 91 A HA -0.160 4.160 4.320 -0.001 0.000 0.220 91 A C 0.699 178.332 177.584 0.081 0.000 1.206 91 A CA 1.790 53.958 52.037 0.218 0.000 0.647 91 A CB -1.210 17.893 19.000 0.171 0.000 0.828 91 A HN 0.673 nan 8.150 nan 0.000 0.455 92 D N -0.519 119.914 120.400 0.054 0.000 2.348 92 D HA 0.474 5.113 4.640 -0.001 0.000 0.259 92 D C 0.217 176.514 176.300 -0.004 0.000 1.296 92 D CA 1.682 55.696 54.000 0.023 0.000 0.931 92 D CB 0.166 40.980 40.800 0.023 0.000 1.067 92 D HN 0.695 nan 8.370 nan 0.000 0.503 93 G N 1.846 110.633 108.800 -0.022 0.000 2.337 93 G HA2 0.107 4.066 3.960 -0.001 0.000 0.310 93 G HA3 0.107 4.066 3.960 -0.001 0.000 0.310 93 G C -1.358 173.503 174.900 -0.065 0.000 1.534 93 G CA -1.049 44.026 45.100 -0.042 0.000 0.982 93 G HN 0.147 nan 8.290 nan 0.000 0.672 94 Q N -0.171 119.595 119.800 -0.057 0.000 2.312 94 Q HA 0.564 4.904 4.340 -0.001 0.000 0.236 94 Q C 0.322 176.271 176.000 -0.086 0.000 0.965 94 Q CA -0.604 55.165 55.803 -0.057 0.000 0.894 94 Q CB 1.364 30.082 28.738 -0.034 0.000 1.225 94 Q HN 0.490 nan 8.270 nan 0.000 0.478 95 I N 0.687 121.211 120.570 -0.077 0.000 2.634 95 I HA -0.080 4.090 4.170 -0.001 0.000 0.284 95 I C 1.188 177.275 176.117 -0.051 0.000 1.124 95 I CA 0.400 61.651 61.300 -0.081 0.000 1.417 95 I CB 0.580 38.554 38.000 -0.044 0.000 1.396 95 I HN 0.470 nan 8.210 nan 0.000 0.571 96 V N 4.505 124.390 119.914 -0.048 0.000 3.635 96 V HA 0.290 4.409 4.120 -0.001 0.000 0.266 96 V C 0.233 176.319 176.094 -0.014 0.000 1.316 96 V CA 0.553 62.836 62.300 -0.029 0.000 1.060 96 V CB 0.046 31.851 31.823 -0.030 0.000 0.820 96 V HN 0.884 nan 8.190 nan 0.000 0.447 97 E N 0.672 120.867 120.200 -0.008 0.000 2.415 97 E HA 0.276 4.625 4.350 -0.001 0.000 0.302 97 E C -1.149 175.463 176.600 0.020 0.000 0.907 97 E CA -0.365 56.039 56.400 0.007 0.000 0.798 97 E CB 1.346 31.052 29.700 0.011 0.000 1.315 97 E HN 0.396 nan 8.360 nan 0.000 0.396 98 E N 4.033 124.247 120.200 0.023 0.000 2.187 98 E HA 0.541 4.890 4.350 -0.001 0.000 0.268 98 E C -1.136 175.486 176.600 0.036 0.000 0.896 98 E CA -0.642 55.779 56.400 0.035 0.000 0.766 98 E CB 1.134 30.852 29.700 0.030 0.000 1.142 98 E HN 0.413 nan 8.360 nan 0.000 0.408 99 R N 2.908 123.436 120.500 0.046 0.000 2.808 99 R HA 0.457 4.797 4.340 -0.001 0.000 0.272 99 R C -2.505 173.823 176.300 0.047 0.000 0.995 99 R CA -1.731 54.395 56.100 0.044 0.000 0.917 99 R CB 1.410 31.740 30.300 0.049 0.000 1.217 99 R HN 0.438 nan 8.270 nan 0.000 0.471 100 P HA 0.074 nan 4.420 nan 0.000 0.275 100 P C -0.623 176.696 177.300 0.032 0.000 1.227 100 P CA -0.262 62.855 63.100 0.028 0.000 0.781 100 P CB 0.882 32.592 31.700 0.016 0.000 0.906 101 V N 3.462 123.381 119.914 0.009 0.000 2.372 101 V HA 0.160 4.279 4.120 -0.001 0.000 0.261 101 V C 1.556 177.570 176.094 -0.133 0.000 1.055 101 V CA 0.542 62.822 62.300 -0.033 0.000 0.930 101 V CB 0.071 31.867 31.823 -0.046 0.000 1.031 101 V HN 0.843 nan 8.190 nan 0.000 0.479 102 T N 0.637 115.127 114.554 -0.107 0.000 3.058 102 T HA 0.228 4.578 4.350 -0.001 0.000 0.278 102 T C 0.320 174.963 174.700 -0.095 0.000 0.974 102 T CA -0.290 61.748 62.100 -0.103 0.000 0.893 102 T CB -0.184 68.676 68.868 -0.013 0.000 1.138 102 T HN 0.361 nan 8.240 nan 0.000 0.529 103 F N 3.533 123.498 119.950 0.025 0.000 2.545 103 F HA 0.652 5.178 4.527 -0.000 0.000 0.348 103 F C 0.422 176.241 175.800 0.032 0.000 1.163 103 F CA -1.431 56.577 58.000 0.013 0.000 1.331 103 F CB -0.003 38.987 39.000 -0.016 0.000 1.138 103 F HN 0.172 nan 8.300 nan 0.000 0.602 104 S N 1.690 117.564 115.700 0.289 0.000 2.672 104 S HA 0.661 5.131 4.470 -0.001 0.000 0.276 104 S C 0.932 175.706 174.600 0.291 0.000 1.207 104 S CA -0.514 57.801 58.200 0.192 0.000 1.002 104 S CB 1.280 64.546 63.200 0.109 0.000 0.998 104 S HN 1.161 nan 8.310 nan 0.000 0.542 105 A N 1.008 123.943 122.820 0.190 0.000 1.940 105 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 105 A C 2.170 179.791 177.584 0.061 0.000 1.176 105 A CA 1.701 53.832 52.037 0.156 0.000 0.631 105 A CB -1.214 17.849 19.000 0.106 0.000 0.814 105 A HN 1.025 nan 8.150 nan 0.000 0.446 106 E N -0.331 119.900 120.200 0.051 0.000 2.150 106 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 106 E C 1.888 178.489 176.600 0.001 0.000 0.985 106 E CA 1.239 57.646 56.400 0.011 0.000 0.814 106 E CB -0.448 29.261 29.700 0.016 0.000 0.752 106 E HN 0.763 nan 8.360 nan 0.000 0.466 107 Q N 0.281 120.106 119.800 0.040 0.000 2.119 107 Q HA -0.098 4.242 4.340 -0.001 0.000 0.201 107 Q C 2.274 178.224 176.000 -0.083 0.000 0.972 107 Q CA 1.096 56.906 55.803 0.010 0.000 0.847 107 Q CB -0.095 28.690 28.738 0.079 0.000 0.903 107 Q HN 0.271 nan 8.270 nan 0.000 0.433 108 L N 0.722 121.887 121.223 -0.097 0.000 2.027 108 L HA -0.088 4.252 4.340 -0.001 0.000 0.206 108 L C 2.177 178.916 176.870 -0.219 0.000 1.074 108 L CA 2.091 56.765 54.840 -0.277 0.000 0.745 108 L CB -0.850 41.080 42.059 -0.214 0.000 0.898 108 L HN 0.099 nan 8.230 nan 0.000 0.433 109 A N -0.361 122.349 122.820 -0.184 0.000 1.908 109 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 109 A C 2.448 179.971 177.584 -0.101 0.000 1.181 109 A CA 2.023 53.958 52.037 -0.171 0.000 0.627 109 A CB -1.223 17.693 19.000 -0.139 0.000 0.818 109 A HN 0.609 nan 8.150 nan 0.000 0.445 110 A N -0.240 122.530 122.820 -0.082 0.000 1.873 110 A HA 0.195 4.514 4.320 -0.001 0.000 0.215 110 A C 2.525 180.068 177.584 -0.068 0.000 1.186 110 A CA 2.045 54.044 52.037 -0.064 0.000 0.616 110 A CB -1.053 17.915 19.000 -0.053 0.000 0.823 110 A HN 1.066 nan 8.150 nan 0.000 0.442 111 A N -0.179 122.596 122.820 -0.076 0.000 1.902 111 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 111 A C 2.165 179.796 177.584 0.079 0.000 1.181 111 A CA 1.526 53.542 52.037 -0.035 0.000 0.623 111 A CB -0.649 18.309 19.000 -0.070 0.000 0.818 111 A HN 0.474 nan 8.150 nan 0.000 0.443 112 L N -0.826 120.427 121.223 0.049 0.000 2.083 112 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 112 L C 2.269 179.214 176.870 0.124 0.000 1.083 112 L CA 1.719 56.640 54.840 0.135 0.000 0.752 112 L CB -0.578 41.493 42.059 0.020 0.000 0.899 112 L HN 0.386 nan 8.230 nan 0.000 0.433 113 D N -0.445 119.969 120.400 0.022 0.000 2.263 113 D HA -0.170 4.470 4.640 -0.001 0.000 0.208 113 D C 2.069 178.340 176.300 -0.050 0.000 0.971 113 D CA 1.414 55.411 54.000 -0.004 0.000 0.867 113 D CB 0.197 40.980 40.800 -0.028 0.000 0.929 113 D HN 0.317 nan 8.370 nan 0.000 0.492 114 T N -2.896 111.577 114.554 -0.135 0.000 3.113 114 T HA -0.067 4.283 4.350 -0.001 0.000 0.263 114 T C 1.122 175.548 174.700 -0.457 0.000 1.143 114 T CA 0.384 62.294 62.100 -0.317 0.000 1.090 114 T CB -0.427 68.162 68.868 -0.466 0.000 0.922 114 T HN 0.043 nan 8.240 nan 0.000 0.521 115 F N 1.194 121.119 119.950 -0.042 0.000 2.653 115 F HA 0.475 5.002 4.527 -0.000 0.000 0.304 115 F C 1.103 176.879 175.800 -0.039 0.000 1.092 115 F CA -0.971 57.005 58.000 -0.040 0.000 1.279 115 F CB 0.224 39.202 39.000 -0.036 0.000 1.044 115 F HN -0.108 nan 8.300 nan 0.000 0.564 116 R N 0.055 120.598 120.500 0.072 0.000 2.474 116 R HA 0.607 4.947 4.340 -0.001 0.000 0.295 116 R C 0.636 176.930 176.300 -0.010 0.000 0.980 116 R CA 0.093 56.217 56.100 0.040 0.000 0.934 116 R CB 1.245 31.571 30.300 0.042 0.000 1.101 116 R HN 0.304 nan 8.270 nan 0.000 0.469 117 G N 2.162 110.943 108.800 -0.032 0.000 2.568 117 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.222 117 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.222 117 G C -1.169 173.677 174.900 -0.089 0.000 1.321 117 G CA -0.741 44.325 45.100 -0.055 0.000 0.893 117 G HN 0.595 nan 8.290 nan 0.000 0.569 118 D N 1.405 121.761 120.400 -0.074 0.000 2.371 118 D HA 0.508 5.148 4.640 -0.001 0.000 0.256 118 D C 0.998 177.261 176.300 -0.061 0.000 1.193 118 D CA 1.154 55.109 54.000 -0.075 0.000 0.881 118 D CB 0.759 41.528 40.800 -0.051 0.000 1.143 118 D HN 0.839 nan 8.370 nan 0.000 0.473 119 I N -2.243 118.294 120.570 -0.056 0.000 3.264 119 I HA 0.553 4.722 4.170 -0.001 0.000 0.315 119 I C -0.796 175.309 176.117 -0.019 0.000 1.154 119 I CA -1.062 60.213 61.300 -0.041 0.000 0.962 119 I CB 2.576 40.562 38.000 -0.023 0.000 1.265 119 I HN -0.002 nan 8.210 nan 0.000 0.463 120 E N 1.501 121.696 120.200 -0.008 0.000 2.238 120 E HA 0.525 4.875 4.350 -0.001 0.000 0.267 120 E C -1.489 175.137 176.600 0.044 0.000 0.887 120 E CA -0.844 55.564 56.400 0.013 0.000 0.769 120 E CB 2.696 32.396 29.700 0.001 0.000 1.187 120 E HN 0.514 nan 8.360 nan 0.000 0.416 121 Q N 1.511 121.352 119.800 0.069 0.000 2.433 121 Q HA 0.639 4.978 4.340 -0.001 0.000 0.279 121 Q C -0.545 175.500 176.000 0.075 0.000 1.105 121 Q CA -0.842 55.020 55.803 0.099 0.000 0.815 121 Q CB 2.725 31.567 28.738 0.173 0.000 1.403 121 Q HN 0.562 nan 8.270 nan 0.000 0.435 122 I N -1.475 119.120 120.570 0.042 0.000 2.743 122 I HA 0.356 4.525 4.170 -0.001 0.000 0.268 122 I C -2.466 173.621 176.117 -0.049 0.000 1.441 122 I CA -1.693 59.605 61.300 -0.004 0.000 0.912 122 I CB 0.297 38.297 38.000 -0.000 0.000 1.410 122 I HN 0.369 nan 8.210 nan 0.000 0.540 154 T N 4.527 118.937 114.554 -0.241 0.000 2.879 154 T HA 0.555 4.905 4.350 -0.001 0.000 0.290 154 T C -0.457 173.895 174.700 -0.581 0.000 0.993 154 T CA -0.511 61.349 62.100 -0.399 0.000 0.975 154 T CB 2.515 71.059 68.868 -0.540 0.000 0.981 154 T HN 0.228 nan 8.240 nan 0.000 0.439 155 V N 4.915 124.602 119.914 -0.378 0.000 2.304 155 V HA 0.182 4.302 4.120 -0.001 0.000 0.269 155 V C 0.239 176.188 176.094 -0.242 0.000 1.036 155 V CA -0.444 61.695 62.300 -0.268 0.000 0.840 155 V CB 0.027 31.815 31.823 -0.059 0.000 1.036 155 V HN 0.904 nan 8.190 nan 0.000 0.466 156 Y N 2.162 122.413 120.300 -0.083 0.000 2.274 156 Y HA 0.014 4.564 4.550 -0.001 0.000 0.290 156 Y C 1.257 177.175 175.900 0.030 0.000 1.145 156 Y CA 0.914 58.967 58.100 -0.078 0.000 1.203 156 Y CB 0.311 38.612 38.460 -0.265 0.000 0.984 156 Y HN 0.618 nan 8.280 nan 0.000 0.533 157 E N -0.340 119.992 120.200 0.220 0.000 2.347 157 E HA 0.361 4.711 4.350 -0.001 0.000 0.285 157 E C -2.039 174.662 176.600 0.169 0.000 0.925 157 E CA -0.537 55.982 56.400 0.198 0.000 0.779 157 E CB 1.327 31.174 29.700 0.245 0.000 1.233 157 E HN 0.084 nan 8.360 nan 0.000 0.414 158 L N 6.212 127.515 121.223 0.135 0.000 2.401 158 L HA 0.409 4.749 4.340 -0.001 0.000 0.263 158 L C -1.420 175.533 176.870 0.138 0.000 1.004 158 L CA -0.945 53.972 54.840 0.127 0.000 0.881 158 L CB 0.959 43.087 42.059 0.116 0.000 1.219 158 L HN 0.577 nan 8.230 nan 0.000 0.441 159 L N 4.734 126.039 121.223 0.137 0.000 2.281 159 L HA 0.364 4.704 4.340 -0.001 0.000 0.285 159 L C -0.825 176.149 176.870 0.174 0.000 1.074 159 L CA 0.243 55.166 54.840 0.139 0.000 0.817 159 L CB 0.885 43.001 42.059 0.096 0.000 1.168 159 L HN 0.471 nan 8.230 nan 0.000 0.434 160 F N 6.596 126.575 119.950 0.048 0.000 2.421 160 F HA 0.322 4.849 4.527 -0.000 0.000 0.358 160 F C 0.624 176.453 175.800 0.048 0.000 1.115 160 F CA -0.533 57.496 58.000 0.047 0.000 1.160 160 F CB 0.501 39.531 39.000 0.050 0.000 1.123 160 F HN 0.482 nan 8.300 nan 0.000 0.508 161 I N 5.097 125.384 120.570 -0.471 0.000 2.512 161 I HA 0.098 4.267 4.170 -0.001 0.000 0.247 161 I C 0.642 176.292 176.117 -0.779 0.000 1.094 161 I CA 0.932 61.964 61.300 -0.446 0.000 1.427 161 I CB -0.717 37.154 38.000 -0.215 0.000 1.149 161 I HN 0.656 nan 8.210 nan 0.000 0.438 162 R N 0.154 120.105 120.500 -0.915 0.000 2.753 162 R HA 0.332 4.672 4.340 -0.001 0.000 0.272 162 R C -1.209 175.010 176.300 -0.134 0.000 1.034 162 R CA -0.733 54.964 56.100 -0.672 0.000 0.869 162 R CB 1.409 31.549 30.300 -0.266 0.000 1.264 162 R HN 0.138 nan 8.270 nan 0.000 0.481 163 H N 1.039 120.179 119.070 0.117 0.000 3.013 163 H HA 0.366 4.922 4.556 -0.000 0.000 0.326 163 H C -1.465 173.956 175.328 0.155 0.000 0.973 163 H CA -0.570 55.640 56.048 0.270 0.000 1.369 163 H CB 1.889 31.938 29.762 0.478 0.000 1.598 163 H HN 0.731 nan 8.280 nan 0.000 0.518 164 E N 4.184 124.346 120.200 -0.062 0.000 2.283 164 E HA 0.305 4.655 4.350 -0.001 0.000 0.258 164 E C 0.478 177.012 176.600 -0.109 0.000 0.893 164 E CA -0.194 56.087 56.400 -0.198 0.000 0.798 164 E CB 2.152 31.802 29.700 -0.083 0.000 1.242 164 E HN 1.019 nan 8.360 nan 0.000 0.414 165 G N 4.287 112.970 108.800 -0.196 0.000 2.602 165 G HA2 -0.434 3.526 3.960 -0.001 0.000 0.310 165 G HA3 -0.434 3.526 3.960 -0.001 0.000 0.310 165 G C 0.444 175.418 174.900 0.123 0.000 1.183 165 G CA 0.708 45.787 45.100 -0.035 0.000 0.979 165 G HN 0.658 nan 8.290 nan 0.000 0.545 166 N N 2.105 120.864 118.700 0.098 0.000 2.268 166 N HA 0.283 5.022 4.740 -0.001 0.000 0.204 166 N C -0.125 175.461 175.510 0.127 0.000 1.124 166 N CA 0.160 53.282 53.050 0.121 0.000 0.838 166 N CB 0.464 38.994 38.487 0.073 0.000 0.994 166 N HN 0.542 nan 8.380 nan 0.000 0.489 167 E N 1.209 121.503 120.200 0.157 0.000 2.199 167 E HA 0.376 4.725 4.350 -0.001 0.000 0.269 167 E C -1.407 175.324 176.600 0.217 0.000 0.899 167 E CA -0.820 55.655 56.400 0.126 0.000 0.772 167 E CB 2.488 32.221 29.700 0.055 0.000 1.155 167 E HN -0.052 nan 8.360 nan 0.000 0.408 168 L N 2.380 123.691 121.223 0.146 0.000 2.376 168 L HA 0.381 4.721 4.340 -0.001 0.000 0.275 168 L C -1.089 175.830 176.870 0.080 0.000 0.987 168 L CA -0.279 54.660 54.840 0.165 0.000 0.828 168 L CB 1.775 43.909 42.059 0.124 0.000 1.249 168 L HN 0.540 nan 8.230 nan 0.000 0.409 169 E N 4.900 125.127 120.200 0.044 0.000 2.187 169 E HA 0.758 5.108 4.350 -0.001 0.000 0.268 169 E C -1.694 174.904 176.600 -0.003 0.000 0.896 169 E CA -0.528 55.873 56.400 0.002 0.000 0.766 169 E CB 1.229 30.897 29.700 -0.053 0.000 1.142 169 E HN 0.709 nan 8.360 nan 0.000 0.408 170 L N 2.123 123.370 121.223 0.040 0.000 2.403 170 L HA 0.578 4.917 4.340 -0.001 0.000 0.253 170 L C -0.623 176.292 176.870 0.076 0.000 1.045 170 L CA -1.016 53.861 54.840 0.062 0.000 0.845 170 L CB 2.321 44.428 42.059 0.080 0.000 1.447 170 L HN 0.504 nan 8.230 nan 0.000 0.411 171 E N 1.289 121.541 120.200 0.087 0.000 2.234 171 E HA 0.637 4.987 4.350 -0.001 0.000 0.266 171 E C -1.536 175.140 176.600 0.127 0.000 0.877 171 E CA -0.504 55.960 56.400 0.106 0.000 0.758 171 E CB 2.939 32.689 29.700 0.083 0.000 1.170 171 E HN 0.364 nan 8.360 nan 0.000 0.415 172 I N 2.423 123.088 120.570 0.159 0.000 2.447 172 I HA 0.213 4.382 4.170 -0.001 0.000 0.287 172 I C -0.518 175.758 176.117 0.266 0.000 1.023 172 I CA -0.577 60.826 61.300 0.170 0.000 1.083 172 I CB 1.692 39.753 38.000 0.101 0.000 1.245 172 I HN 0.452 nan 8.210 nan 0.000 0.434 173 H N 6.523 125.682 119.070 0.149 0.000 2.595 173 H HA 0.553 5.108 4.556 -0.000 0.000 0.313 173 H C -0.942 174.526 175.328 0.233 0.000 1.023 173 H CA -0.718 55.451 56.048 0.201 0.000 1.218 173 H CB 1.152 31.035 29.762 0.200 0.000 1.403 173 H HN 0.882 nan 8.280 nan 0.000 0.477 174 C N 2.742 122.171 119.300 0.214 0.000 3.108 174 C HA 0.708 5.168 4.460 -0.001 0.000 0.321 174 C C 0.575 175.599 174.990 0.056 0.000 1.357 174 C CA -0.844 58.163 59.018 -0.019 0.000 1.562 174 C CB 1.072 28.797 27.740 -0.025 0.000 2.003 174 C HN 0.827 nan 8.230 nan 0.000 0.460 175 S N 0.521 116.151 115.700 -0.117 0.000 2.645 175 S HA 0.521 4.991 4.470 -0.001 0.000 0.266 175 S C -0.226 174.382 174.600 0.013 0.000 1.258 175 S CA -0.486 57.732 58.200 0.029 0.000 0.990 175 S CB 0.304 63.460 63.200 -0.074 0.000 0.967 175 S HN 1.113 nan 8.310 nan 0.000 0.556 176 K N -0.343 120.077 120.400 0.034 0.000 2.319 176 K HA 0.522 4.842 4.320 -0.001 0.000 0.265 176 K C 1.092 177.649 176.600 -0.072 0.000 1.000 176 K CA 0.385 56.673 56.287 0.001 0.000 0.943 176 K CB -0.548 31.968 32.500 0.027 0.000 0.950 176 K HN 1.459 nan 8.250 nan 0.000 0.485 177 G N 0.718 109.432 108.800 -0.143 0.000 2.176 177 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.253 177 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.253 177 G C -0.093 174.518 174.900 -0.482 0.000 0.979 177 G CA 0.302 45.235 45.100 -0.278 0.000 0.641 177 G HN 0.817 nan 8.290 nan 0.000 0.530 178 T N 1.014 115.370 114.554 -0.330 0.000 2.901 178 T HA 0.454 4.804 4.350 -0.001 0.000 0.301 178 T C -0.368 174.083 174.700 -0.414 0.000 1.012 178 T CA 0.359 62.283 62.100 -0.294 0.000 1.135 178 T CB 0.694 69.474 68.868 -0.146 0.000 0.936 178 T HN 0.204 nan 8.240 nan 0.000 0.539 179 Y N 3.606 123.869 120.300 -0.061 0.000 2.504 179 Y HA 0.280 4.829 4.550 -0.001 0.000 0.339 179 Y C 1.268 177.094 175.900 -0.123 0.000 0.974 179 Y CA -1.243 56.807 58.100 -0.082 0.000 1.232 179 Y CB 0.110 38.540 38.460 -0.050 0.000 1.108 179 Y HN 0.517 nan 8.280 nan 0.000 0.509 180 I N 1.494 122.009 120.570 -0.091 0.000 2.179 180 I HA -0.252 3.918 4.170 -0.001 0.000 0.242 180 I C 2.101 178.153 176.117 -0.109 0.000 1.088 180 I CA 1.426 62.620 61.300 -0.176 0.000 1.357 180 I CB -0.568 37.205 38.000 -0.378 0.000 1.051 180 I HN 0.639 nan 8.210 nan 0.000 0.409 181 R N 0.076 120.541 120.500 -0.059 0.000 2.120 181 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 181 R C 2.217 178.496 176.300 -0.035 0.000 1.123 181 R CA 1.690 57.766 56.100 -0.040 0.000 0.975 181 R CB -0.505 29.786 30.300 -0.015 0.000 0.866 181 R HN 0.365 nan 8.270 nan 0.000 0.446 182 T N 1.168 115.718 114.554 -0.006 0.000 2.857 182 T HA -0.002 4.347 4.350 -0.001 0.000 0.266 182 T C 1.868 176.547 174.700 -0.035 0.000 1.048 182 T CA 0.814 62.912 62.100 -0.003 0.000 1.139 182 T CB -0.024 68.867 68.868 0.038 0.000 0.874 182 T HN 0.141 nan 8.240 nan 0.000 0.455 183 I N 0.893 121.409 120.570 -0.090 0.000 2.179 183 I HA -0.148 4.022 4.170 -0.001 0.000 0.242 183 I C 2.155 178.018 176.117 -0.422 0.000 1.088 183 I CA 0.988 62.116 61.300 -0.287 0.000 1.357 183 I CB -0.302 37.514 38.000 -0.307 0.000 1.051 183 I HN 0.188 nan 8.210 nan 0.000 0.409 184 I N 0.673 121.091 120.570 -0.254 0.000 2.226 184 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 184 I C 2.268 178.307 176.117 -0.130 0.000 1.100 184 I CA 1.761 62.940 61.300 -0.203 0.000 1.374 184 I CB -1.350 36.580 38.000 -0.117 0.000 1.057 184 I HN 0.296 nan 8.210 nan 0.000 0.413 185 D N 1.008 121.364 120.400 -0.073 0.000 2.097 185 D HA -0.213 4.427 4.640 -0.001 0.000 0.195 185 D C 1.684 177.978 176.300 -0.009 0.000 0.989 185 D CA 1.444 55.431 54.000 -0.021 0.000 0.827 185 D CB 0.123 40.919 40.800 -0.006 0.000 0.966 185 D HN 0.173 nan 8.370 nan 0.000 0.456 186 D N -0.278 120.124 120.400 0.004 0.000 2.144 186 D HA -0.137 4.503 4.640 -0.001 0.000 0.199 186 D C 2.046 178.439 176.300 0.154 0.000 0.984 186 D CA 0.437 54.506 54.000 0.114 0.000 0.834 186 D CB -0.392 40.566 40.800 0.265 0.000 0.955 186 D HN 0.242 nan 8.370 nan 0.000 0.465 187 L N 0.877 122.076 121.223 -0.040 0.000 2.046 187 L HA 0.021 4.361 4.340 -0.001 0.000 0.208 187 L C 2.183 179.030 176.870 -0.038 0.000 1.077 187 L CA 2.018 56.827 54.840 -0.051 0.000 0.747 187 L CB -0.958 40.881 42.059 -0.367 0.000 0.896 187 L HN 0.051 nan 8.230 nan 0.000 0.432 188 G N -1.130 107.641 108.800 -0.048 0.000 2.442 188 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.219 188 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.219 188 G C 1.430 176.339 174.900 0.014 0.000 1.141 188 G CA 0.702 45.793 45.100 -0.016 0.000 0.763 188 G HN 0.424 nan 8.290 nan 0.000 0.554 189 E N 0.316 120.533 120.200 0.028 0.000 2.076 189 E HA -0.030 4.320 4.350 -0.001 0.000 0.190 189 E C 2.274 178.893 176.600 0.032 0.000 0.979 189 E CA 0.670 57.091 56.400 0.035 0.000 0.807 189 E CB -0.252 29.471 29.700 0.038 0.000 0.761 189 E HN 0.508 nan 8.360 nan 0.000 0.454 190 K N 0.836 121.260 120.400 0.041 0.000 2.147 190 K HA -0.050 4.269 4.320 -0.001 0.000 0.205 190 K C 2.011 178.601 176.600 -0.017 0.000 1.049 190 K CA 0.662 56.963 56.287 0.023 0.000 0.936 190 K CB -0.009 32.529 32.500 0.064 0.000 0.722 190 K HN 0.060 nan 8.250 nan 0.000 0.446 191 L N -0.589 120.601 121.223 -0.055 0.000 2.492 191 L HA 0.081 4.421 4.340 -0.001 0.000 0.223 191 L C 1.326 178.234 176.870 0.063 0.000 1.132 191 L CA 0.624 55.398 54.840 -0.110 0.000 0.850 191 L CB -0.033 41.821 42.059 -0.342 0.000 0.966 191 L HN 0.585 nan 8.230 nan 0.000 0.454 192 G N -0.211 108.623 108.800 0.057 0.000 2.179 192 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.260 192 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.260 192 G C 0.806 175.764 174.900 0.096 0.000 0.977 192 G CA 0.445 45.591 45.100 0.077 0.000 0.641 192 G HN 0.536 nan 8.290 nan 0.000 0.533 193 C N -1.060 118.313 119.300 0.121 0.000 3.403 193 C HA 0.694 5.154 4.460 -0.001 0.000 0.317 193 C C 1.628 176.677 174.990 0.098 0.000 1.346 193 C CA 0.113 59.205 59.018 0.123 0.000 1.743 193 C CB -0.320 27.531 27.740 0.185 0.000 2.308 193 C HN 2.411 nan 8.230 nan 0.000 0.675 194 G N 0.823 109.670 108.800 0.080 0.000 2.733 194 G HA2 0.469 4.429 3.960 -0.001 0.000 0.686 194 G HA3 0.469 4.429 3.960 -0.001 0.000 0.686 194 G C -0.622 174.328 174.900 0.083 0.000 1.373 194 G CA -0.250 44.892 45.100 0.070 0.000 0.838 194 G HN 2.266 nan 8.290 nan 0.000 0.588 195 A N 0.980 123.849 122.820 0.081 0.000 2.608 195 A HA 1.038 5.357 4.320 -0.001 0.000 0.292 195 A C -0.682 176.977 177.584 0.125 0.000 1.066 195 A CA 0.421 52.504 52.037 0.077 0.000 0.676 195 A CB 1.402 20.404 19.000 0.004 0.000 1.277 195 A HN 2.732 nan 8.150 nan 0.000 0.413 196 H N -1.771 117.304 119.070 0.008 0.000 3.012 196 H HA 0.712 5.267 4.556 -0.001 0.000 0.367 196 H C -1.235 174.100 175.328 0.011 0.000 1.211 196 H CA -1.134 54.915 56.048 0.002 0.000 1.139 196 H CB 1.065 30.832 29.762 0.007 0.000 1.838 196 H HN 0.480 nan 8.280 nan 0.000 0.550 197 V N 3.336 123.260 119.914 0.017 0.000 2.521 197 V HA 0.022 4.142 4.120 -0.001 0.000 0.286 197 V C 1.415 177.518 176.094 0.014 0.000 1.034 197 V CA 0.444 62.733 62.300 -0.018 0.000 1.045 197 V CB 0.173 32.002 31.823 0.008 0.000 0.974 197 V HN 0.862 nan 8.190 nan 0.000 0.480 198 I N 1.828 122.393 120.570 -0.008 0.000 4.288 198 I HA 0.443 4.613 4.170 -0.001 0.000 0.331 198 I C 0.040 176.251 176.117 0.157 0.000 1.322 198 I CA 0.056 61.392 61.300 0.060 0.000 1.149 198 I CB 0.488 38.493 38.000 0.009 0.000 1.112 198 I HN 0.514 nan 8.210 nan 0.000 0.403 199 Y N 1.855 122.155 120.300 0.000 0.000 2.442 199 Y HA 0.707 5.257 4.550 -0.000 0.000 0.330 199 Y C -2.190 173.730 175.900 0.034 0.000 1.100 199 Y CA -1.322 56.788 58.100 0.018 0.000 1.034 199 Y CB 1.967 40.433 38.460 0.010 0.000 1.285 199 Y HN 0.071 nan 8.280 nan 0.000 0.440 200 L N 6.996 127.902 121.223 -0.528 0.000 2.476 200 L HA 0.656 4.995 4.340 -0.001 0.000 0.269 200 L C -1.666 174.969 176.870 -0.391 0.000 0.965 200 L CA -0.488 54.177 54.840 -0.293 0.000 0.845 200 L CB 1.778 43.789 42.059 -0.080 0.000 1.259 200 L HN 0.768 nan 8.230 nan 0.000 0.403 201 R N 3.903 124.271 120.500 -0.220 0.000 2.538 201 R HA 0.519 4.859 4.340 -0.001 0.000 0.292 201 R C -1.056 175.153 176.300 -0.150 0.000 1.008 201 R CA -0.800 55.188 56.100 -0.187 0.000 0.896 201 R CB 1.460 31.645 30.300 -0.192 0.000 1.187 201 R HN 0.744 nan 8.270 nan 0.000 0.440 202 R N 5.147 125.433 120.500 -0.356 0.000 2.242 202 R HA 0.160 4.499 4.340 -0.001 0.000 0.334 202 R C 0.622 176.709 176.300 -0.355 0.000 1.071 202 R CA -0.082 55.564 56.100 -0.756 0.000 0.922 202 R CB 0.513 30.310 30.300 -0.839 0.000 1.023 202 R HN 0.743 nan 8.270 nan 0.000 0.458 203 L N 2.978 124.044 121.223 -0.263 0.000 2.109 203 L HA 0.146 4.486 4.340 -0.001 0.000 0.207 203 L C 0.767 177.565 176.870 -0.119 0.000 1.086 203 L CA 0.950 55.711 54.840 -0.131 0.000 0.760 203 L CB -0.132 41.883 42.059 -0.073 0.000 0.910 203 L HN 0.700 nan 8.230 nan 0.000 0.437 204 A N -1.273 121.463 122.820 -0.139 0.000 2.608 204 A HA 0.647 4.967 4.320 -0.001 0.000 0.292 204 A C -1.512 176.053 177.584 -0.033 0.000 1.066 204 A CA -0.441 51.558 52.037 -0.064 0.000 0.676 204 A CB 1.475 20.453 19.000 -0.038 0.000 1.277 204 A HN -0.232 nan 8.150 nan 0.000 0.413 205 V N 1.090 121.044 119.914 0.065 0.000 2.540 205 V HA 0.718 4.838 4.120 -0.001 0.000 0.302 205 V C 0.915 177.082 176.094 0.123 0.000 1.035 205 V CA 0.748 63.114 62.300 0.110 0.000 0.873 205 V CB 0.982 32.897 31.823 0.152 0.000 0.992 205 V HN 2.153 nan 8.190 nan 0.000 0.428 206 S N 3.479 119.209 115.700 0.051 0.000 3.236 206 S HA -0.269 4.201 4.470 -0.001 0.000 0.629 206 S C 1.175 175.723 174.600 -0.088 0.000 2.873 206 S CA 1.834 60.001 58.200 -0.056 0.000 3.603 206 S CB -0.528 62.556 63.200 -0.192 0.000 0.287 206 S HN 1.206 nan 8.310 nan 0.000 1.458 207 K N 0.138 120.420 120.400 -0.197 0.000 2.417 207 K HA 0.213 4.532 4.320 -0.001 0.000 0.196 207 K C -0.068 176.470 176.600 -0.102 0.000 1.023 207 K CA -0.106 56.089 56.287 -0.153 0.000 1.122 207 K CB -0.166 32.231 32.500 -0.171 0.000 0.850 207 K HN 0.425 nan 8.250 nan 0.000 0.521 208 Y N 3.035 123.303 120.300 -0.053 0.000 2.717 208 Y HA 0.035 4.585 4.550 -0.000 0.000 0.330 208 Y C -1.984 173.882 175.900 -0.056 0.000 1.217 208 Y CA -1.909 56.160 58.100 -0.051 0.000 1.506 208 Y CB -0.042 38.391 38.460 -0.045 0.000 1.268 208 Y HN 0.119 nan 8.280 nan 0.000 0.561 209 P HA -0.008 nan 4.420 nan 0.000 0.271 209 P C 0.797 178.112 177.300 0.024 0.000 1.233 209 P CA -0.018 63.109 63.100 0.045 0.000 0.764 209 P CB 0.726 32.446 31.700 0.033 0.000 0.825 210 V N 2.576 122.489 119.914 -0.002 0.000 2.469 210 V HA -0.257 3.862 4.120 -0.001 0.000 0.251 210 V C 1.667 177.746 176.094 -0.025 0.000 1.064 210 V CA 2.018 64.305 62.300 -0.020 0.000 1.066 210 V CB -1.233 30.572 31.823 -0.029 0.000 0.667 210 V HN 0.571 nan 8.190 nan 0.000 0.461 211 E N 0.612 120.799 120.200 -0.021 0.000 2.478 211 E HA -0.173 4.177 4.350 -0.001 0.000 0.198 211 E C 1.766 178.350 176.600 -0.028 0.000 1.046 211 E CA 0.558 56.942 56.400 -0.026 0.000 0.870 211 E CB -0.382 29.304 29.700 -0.022 0.000 0.818 211 E HN 0.539 nan 8.360 nan 0.000 0.527 212 R N 0.231 120.718 120.500 -0.021 0.000 2.317 212 R HA 0.303 4.642 4.340 -0.001 0.000 0.208 212 R C 0.846 177.121 176.300 -0.041 0.000 0.914 212 R CA -0.100 55.986 56.100 -0.023 0.000 1.060 212 R CB -0.160 30.134 30.300 -0.009 0.000 1.015 212 R HN 0.281 nan 8.270 nan 0.000 0.498 213 M N 1.272 120.842 119.600 -0.049 0.000 2.243 213 M HA 0.067 4.546 4.480 -0.001 0.000 0.341 213 M C 0.068 176.349 176.300 -0.031 0.000 1.130 213 M CA 0.098 55.365 55.300 -0.055 0.000 1.162 213 M CB 1.162 33.729 32.600 -0.055 0.000 1.497 213 M HN -0.184 nan 8.290 nan 0.000 0.456 214 V N 0.301 120.213 119.914 -0.004 0.000 2.876 214 V HA 0.761 4.880 4.120 -0.001 0.000 0.312 214 V C -0.237 175.890 176.094 0.056 0.000 1.085 214 V CA -0.865 61.462 62.300 0.046 0.000 0.945 214 V CB 1.480 33.392 31.823 0.148 0.000 1.017 214 V HN 0.924 nan 8.190 nan 0.000 0.428 215 T N 0.773 115.374 114.554 0.078 0.000 2.881 215 T HA 0.542 4.892 4.350 -0.001 0.000 0.278 215 T C 1.033 175.787 174.700 0.090 0.000 0.982 215 T CA -0.514 61.627 62.100 0.068 0.000 0.989 215 T CB 1.381 70.282 68.868 0.056 0.000 1.058 215 T HN 0.655 nan 8.240 nan 0.000 0.529 216 L N 0.186 121.445 121.223 0.060 0.000 2.093 216 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 216 L C 2.807 179.706 176.870 0.047 0.000 1.085 216 L CA 1.345 56.216 54.840 0.051 0.000 0.755 216 L CB -0.536 41.545 42.059 0.037 0.000 0.904 216 L HN 0.702 nan 8.230 nan 0.000 0.435 217 E N -0.916 119.318 120.200 0.056 0.000 2.077 217 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 217 E C 2.024 178.667 176.600 0.072 0.000 0.989 217 E CA 1.258 57.690 56.400 0.052 0.000 0.800 217 E CB -0.344 29.388 29.700 0.054 0.000 0.746 217 E HN 0.420 nan 8.360 nan 0.000 0.452 218 H N -0.362 118.709 119.070 0.002 0.000 2.387 218 H HA -0.047 4.508 4.556 -0.001 0.000 0.299 218 H C 1.623 176.948 175.328 -0.005 0.000 1.090 218 H CA 1.054 57.102 56.048 -0.000 0.000 1.332 218 H CB -0.148 29.616 29.762 0.004 0.000 1.386 218 H HN 0.056 nan 8.280 nan 0.000 0.516 219 L N 0.519 121.712 121.223 -0.051 0.000 2.017 219 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 219 L C 2.466 179.255 176.870 -0.135 0.000 1.073 219 L CA 1.646 56.418 54.840 -0.113 0.000 0.745 219 L CB -0.682 41.371 42.059 -0.011 0.000 0.894 219 L HN 0.239 nan 8.230 nan 0.000 0.432 220 R N -0.680 119.775 120.500 -0.074 0.000 2.096 220 R HA -0.144 4.196 4.340 -0.001 0.000 0.235 220 R C 2.089 178.341 176.300 -0.080 0.000 1.127 220 R CA 1.272 57.333 56.100 -0.065 0.000 0.968 220 R CB -0.274 30.009 30.300 -0.029 0.000 0.861 220 R HN 0.471 nan 8.270 nan 0.000 0.440 221 E N 0.597 120.744 120.200 -0.087 0.000 2.106 221 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 221 E C 1.932 178.456 176.600 -0.127 0.000 0.984 221 E CA 0.885 57.236 56.400 -0.082 0.000 0.806 221 E CB -0.014 29.660 29.700 -0.042 0.000 0.750 221 E HN 0.312 nan 8.360 nan 0.000 0.458 222 L N 0.363 121.457 121.223 -0.214 0.000 2.109 222 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 222 L C 2.390 179.173 176.870 -0.146 0.000 1.086 222 L CA 0.484 55.199 54.840 -0.207 0.000 0.760 222 L CB -0.237 41.647 42.059 -0.292 0.000 0.910 222 L HN 0.050 nan 8.230 nan 0.000 0.437 223 V N -0.047 119.782 119.914 -0.142 0.000 2.343 223 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 223 V C 2.365 178.410 176.094 -0.081 0.000 1.051 223 V CA 1.710 63.941 62.300 -0.115 0.000 1.036 223 V CB -0.439 31.319 31.823 -0.108 0.000 0.654 223 V HN 0.466 nan 8.190 nan 0.000 0.451 224 E N -0.315 119.843 120.200 -0.070 0.000 2.072 224 E HA -0.285 4.064 4.350 -0.001 0.000 0.191 224 E C 2.251 178.823 176.600 -0.046 0.000 0.985 224 E CA 1.274 57.645 56.400 -0.049 0.000 0.801 224 E CB -0.118 29.559 29.700 -0.039 0.000 0.750 224 E HN 0.621 nan 8.360 nan 0.000 0.452 225 Q N 0.607 120.375 119.800 -0.054 0.000 2.096 225 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 225 Q C 2.089 178.063 176.000 -0.043 0.000 0.982 225 Q CA 1.692 57.468 55.803 -0.044 0.000 0.850 225 Q CB -0.102 28.606 28.738 -0.051 0.000 0.901 225 Q HN 0.252 nan 8.270 nan 0.000 0.422 226 A N 0.533 123.320 122.820 -0.055 0.000 1.873 226 A HA -0.241 4.078 4.320 -0.001 0.000 0.215 226 A C 1.923 179.484 177.584 -0.039 0.000 1.186 226 A CA 1.617 53.625 52.037 -0.049 0.000 0.616 226 A CB -0.738 18.223 19.000 -0.064 0.000 0.823 226 A HN 0.575 nan 8.150 nan 0.000 0.442 227 E N -0.533 119.643 120.200 -0.041 0.000 2.085 227 E HA -0.303 4.046 4.350 -0.001 0.000 0.194 227 E C 2.213 178.798 176.600 -0.025 0.000 0.994 227 E CA 1.534 57.915 56.400 -0.032 0.000 0.801 227 E CB -0.155 29.526 29.700 -0.032 0.000 0.743 227 E HN 0.775 nan 8.360 nan 0.000 0.453 228 Q N 0.137 119.922 119.800 -0.025 0.000 2.084 228 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 228 Q C 1.799 177.789 176.000 -0.017 0.000 0.978 228 Q CA 1.670 57.462 55.803 -0.019 0.000 0.844 228 Q CB 0.080 28.806 28.738 -0.019 0.000 0.898 228 Q HN 0.336 nan 8.270 nan 0.000 0.426 229 Q N -0.164 119.624 119.800 -0.019 0.000 2.444 229 Q HA -0.025 4.315 4.340 -0.001 0.000 0.206 229 Q C -0.360 175.631 176.000 -0.015 0.000 0.948 229 Q CA 0.515 56.309 55.803 -0.016 0.000 0.946 229 Q CB 0.445 29.173 28.738 -0.016 0.000 1.027 229 Q HN 0.419 nan 8.270 nan 0.000 0.513 230 D N 0.245 120.635 120.400 -0.017 0.000 2.870 230 D HA -0.174 4.466 4.640 -0.001 0.000 0.228 230 D C -0.695 175.595 176.300 -0.016 0.000 1.147 230 D CA 0.583 54.574 54.000 -0.015 0.000 0.757 230 D CB -0.987 39.806 40.800 -0.012 0.000 1.091 230 D HN 0.532 nan 8.370 nan 0.000 0.429 231 I N -4.540 116.018 120.570 -0.020 0.000 2.797 231 I HA 0.766 4.936 4.170 -0.001 0.000 0.307 231 I C -2.239 173.863 176.117 -0.026 0.000 1.033 231 I CA -2.587 58.702 61.300 -0.019 0.000 1.071 231 I CB 1.730 39.719 38.000 -0.019 0.000 1.255 231 I HN -0.308 nan 8.210 nan 0.000 0.445 232 P HA 0.118 nan 4.420 nan 0.000 0.268 232 P C 0.358 177.630 177.300 -0.046 0.000 1.205 232 P CA -0.017 63.065 63.100 -0.030 0.000 0.771 232 P CB 1.160 32.848 31.700 -0.019 0.000 0.858 233 A N 3.968 126.749 122.820 -0.065 0.000 1.940 233 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 233 A C 2.138 179.652 177.584 -0.117 0.000 1.176 233 A CA 2.092 54.068 52.037 -0.102 0.000 0.631 233 A CB -1.613 17.309 19.000 -0.129 0.000 0.814 233 A HN 0.561 nan 8.150 nan 0.000 0.446 234 A N -0.359 122.408 122.820 -0.088 0.000 1.948 234 A HA -0.269 4.050 4.320 -0.001 0.000 0.220 234 A C 1.976 179.544 177.584 -0.026 0.000 1.177 234 A CA 2.019 54.023 52.037 -0.056 0.000 0.636 234 A CB -0.603 18.393 19.000 -0.006 0.000 0.815 234 A HN 0.698 nan 8.150 nan 0.000 0.449 235 E N -0.514 119.671 120.200 -0.026 0.000 2.118 235 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 235 E C 1.722 178.313 176.600 -0.015 0.000 0.992 235 E CA 1.273 57.666 56.400 -0.012 0.000 0.804 235 E CB -0.129 29.562 29.700 -0.014 0.000 0.741 235 E HN 0.694 nan 8.360 nan 0.000 0.458 236 L N -0.206 120.993 121.223 -0.041 0.000 2.408 236 L HA 0.046 4.386 4.340 -0.001 0.000 0.215 236 L C 2.151 178.992 176.870 -0.049 0.000 1.081 236 L CA 0.043 54.857 54.840 -0.044 0.000 0.840 236 L CB 0.026 42.043 42.059 -0.069 0.000 1.002 236 L HN 0.158 nan 8.230 nan 0.000 0.468 237 L N -0.462 120.708 121.223 -0.089 0.000 2.127 237 L HA -0.071 4.268 4.340 -0.001 0.000 0.203 237 L C 2.010 178.966 176.870 0.143 0.000 1.080 237 L CA 0.690 55.465 54.840 -0.107 0.000 0.768 237 L CB -0.405 41.350 42.059 -0.505 0.000 0.924 237 L HN 0.163 nan 8.230 nan 0.000 0.444 238 D N 0.163 120.651 120.400 0.147 0.000 2.182 238 D HA -0.127 4.512 4.640 -0.001 0.000 0.201 238 D C -0.592 175.786 176.300 0.130 0.000 0.986 238 D CA 1.223 55.344 54.000 0.201 0.000 0.847 238 D CB -1.316 39.561 40.800 0.129 0.000 0.942 238 D HN 0.251 nan 8.370 nan 0.000 0.467 239 P HA -0.026 nan 4.420 nan 0.000 0.225 239 P C 1.316 178.660 177.300 0.073 0.000 1.148 239 P CA 0.643 63.782 63.100 0.066 0.000 0.779 239 P CB 0.007 31.737 31.700 0.050 0.000 0.780 240 L N -2.191 119.096 121.223 0.106 0.000 2.418 240 L HA 0.019 4.359 4.340 -0.001 0.000 0.218 240 L C 1.050 177.955 176.870 0.059 0.000 1.125 240 L CA 0.087 54.988 54.840 0.102 0.000 0.835 240 L CB -0.548 41.606 42.059 0.159 0.000 0.953 240 L HN -0.021 nan 8.230 nan 0.000 0.454 241 L N 0.548 121.801 121.223 0.049 0.000 2.439 241 L HA 0.141 4.481 4.340 -0.001 0.000 0.269 241 L C 0.401 177.265 176.870 -0.010 0.000 1.179 241 L CA -0.133 54.695 54.840 -0.020 0.000 0.828 241 L CB 0.459 42.492 42.059 -0.043 0.000 1.106 241 L HN 0.044 nan 8.230 nan 0.000 0.467 242 M N 1.877 121.460 119.600 -0.027 0.000 2.359 242 M HA 0.407 4.887 4.480 -0.001 0.000 0.322 242 M C -2.188 174.121 176.300 0.015 0.000 1.166 242 M CA -2.518 52.795 55.300 0.020 0.000 1.067 242 M CB 0.299 32.945 32.600 0.076 0.000 1.523 242 M HN 0.172 nan 8.290 nan 0.000 0.467 243 P HA 0.041 nan 4.420 nan 0.000 0.268 243 P C 0.870 178.136 177.300 -0.057 0.000 1.208 243 P CA 0.107 63.187 63.100 -0.033 0.000 0.777 243 P CB 0.231 31.889 31.700 -0.071 0.000 0.875 244 M N 1.494 121.053 119.600 -0.067 0.000 2.460 244 M HA -0.129 4.351 4.480 -0.001 0.000 0.263 244 M C 0.814 176.970 176.300 -0.241 0.000 1.071 244 M CA 1.835 57.106 55.300 -0.049 0.000 1.096 244 M CB -0.566 32.067 32.600 0.056 0.000 1.408 244 M HN 0.237 nan 8.290 nan 0.000 0.463 245 D N 0.455 120.528 120.400 -0.545 0.000 2.354 245 D HA -0.056 4.584 4.640 -0.001 0.000 0.209 245 D C 1.657 177.650 176.300 -0.513 0.000 1.015 245 D CA 1.045 54.414 54.000 -1.052 0.000 0.867 245 D CB -0.249 39.510 40.800 -1.735 0.000 0.933 245 D HN 0.622 nan 8.370 nan 0.000 0.520 246 S N 1.574 117.130 115.700 -0.239 0.000 2.440 246 S HA -0.087 4.383 4.470 -0.001 0.000 0.238 246 S C -0.757 173.793 174.600 -0.083 0.000 1.010 246 S CA 0.377 58.505 58.200 -0.119 0.000 0.972 246 S CB -1.122 62.142 63.200 0.106 0.000 0.774 246 S HN 0.166 nan 8.310 nan 0.000 0.501 247 P HA 0.141 nan 4.420 nan 0.000 0.222 247 P C 0.764 178.154 177.300 0.149 0.000 1.147 247 P CA 1.433 64.632 63.100 0.165 0.000 0.790 247 P CB -0.175 31.693 31.700 0.280 0.000 0.780 248 A N -1.109 121.738 122.820 0.045 0.000 2.577 248 A HA 0.208 4.528 4.320 -0.001 0.000 0.280 248 A C 1.711 179.273 177.584 -0.037 0.000 1.331 248 A CA 0.036 52.115 52.037 0.071 0.000 0.935 248 A CB -0.811 18.116 19.000 -0.122 0.000 1.082 248 A HN -0.038 nan 8.150 nan 0.000 0.525 249 S N 0.724 116.327 115.700 -0.161 0.000 2.440 249 S HA -0.126 4.343 4.470 -0.001 0.000 0.238 249 S C 1.113 175.567 174.600 -0.245 0.000 1.010 249 S CA 1.334 59.395 58.200 -0.232 0.000 0.972 249 S CB -0.188 62.795 63.200 -0.362 0.000 0.774 249 S HN 0.660 nan 8.310 nan 0.000 0.501 250 D N -0.010 120.191 120.400 -0.331 0.000 2.348 250 D HA 0.021 4.661 4.640 -0.001 0.000 0.216 250 D C -0.362 175.533 176.300 -0.675 0.000 0.970 250 D CA 0.696 54.383 54.000 -0.522 0.000 0.889 250 D CB 0.004 40.406 40.800 -0.662 0.000 0.912 250 D HN 0.419 nan 8.370 nan 0.000 0.524 251 Y N 0.619 120.859 120.300 -0.099 0.000 2.377 251 Y HA 0.319 4.869 4.550 -0.000 0.000 0.339 251 Y C -1.815 174.031 175.900 -0.089 0.000 1.011 251 Y CA -2.980 55.066 58.100 -0.091 0.000 1.093 251 Y CB 1.045 39.433 38.460 -0.119 0.000 1.201 251 Y HN -0.210 nan 8.280 nan 0.000 0.455 252 P HA 0.032 nan 4.420 nan 0.000 0.270 252 P C -0.673 176.636 177.300 0.015 0.000 1.223 252 P CA -0.016 63.094 63.100 0.017 0.000 0.785 252 P CB 1.233 32.942 31.700 0.015 0.000 0.923 253 V N 2.319 122.228 119.914 -0.010 0.000 2.427 253 V HA 0.249 4.368 4.120 -0.001 0.000 0.286 253 V C 0.439 176.518 176.094 -0.025 0.000 1.034 253 V CA -0.496 61.797 62.300 -0.012 0.000 0.893 253 V CB 1.726 33.537 31.823 -0.020 0.000 0.982 253 V HN 0.266 nan 8.190 nan 0.000 0.452 254 V N 4.317 124.206 119.914 -0.042 0.000 2.407 254 V HA 0.385 4.505 4.120 -0.001 0.000 0.291 254 V C -0.211 175.825 176.094 -0.097 0.000 1.018 254 V CA -0.724 61.533 62.300 -0.070 0.000 0.842 254 V CB 1.797 33.564 31.823 -0.093 0.000 0.996 254 V HN 0.955 nan 8.190 nan 0.000 0.426 255 N N 4.692 123.346 118.700 -0.078 0.000 2.456 255 N HA 0.640 5.379 4.740 -0.001 0.000 0.288 255 N C -1.116 174.337 175.510 -0.094 0.000 1.059 255 N CA -0.341 52.661 53.050 -0.080 0.000 0.946 255 N CB 1.047 39.506 38.487 -0.048 0.000 1.150 255 N HN 0.617 nan 8.380 nan 0.000 0.479 256 L N 3.999 125.154 121.223 -0.113 0.000 2.346 256 L HA 0.636 4.975 4.340 -0.001 0.000 0.274 256 L C -2.017 174.820 176.870 -0.054 0.000 1.007 256 L CA -2.106 52.675 54.840 -0.098 0.000 0.818 256 L CB 2.112 44.081 42.059 -0.151 0.000 1.284 256 L HN 0.505 nan 8.230 nan 0.000 0.424 257 P HA 0.127 nan 4.420 nan 0.000 0.274 257 P C 0.725 178.024 177.300 -0.001 0.000 1.237 257 P CA -0.433 62.660 63.100 -0.011 0.000 0.793 257 P CB 1.228 32.927 31.700 -0.001 0.000 0.977 258 L N 1.001 122.225 121.223 0.001 0.000 2.187 258 L HA -0.181 4.159 4.340 -0.001 0.000 0.213 258 L C 2.470 179.353 176.870 0.022 0.000 1.100 258 L CA 2.267 57.109 54.840 0.004 0.000 0.765 258 L CB -1.412 40.645 42.059 -0.003 0.000 0.904 258 L HN 0.499 nan 8.230 nan 0.000 0.437 259 T N -5.050 109.527 114.554 0.038 0.000 2.915 259 T HA -0.092 4.257 4.350 -0.001 0.000 0.269 259 T C 1.881 176.678 174.700 0.161 0.000 1.071 259 T CA 1.386 63.531 62.100 0.074 0.000 1.132 259 T CB -0.063 68.849 68.868 0.072 0.000 0.878 259 T HN 0.188 nan 8.240 nan 0.000 0.479 260 S N 1.383 117.164 115.700 0.135 0.000 2.468 260 S HA 0.056 4.526 4.470 -0.001 0.000 0.226 260 S C 2.400 177.120 174.600 0.201 0.000 1.051 260 S CA 0.587 58.906 58.200 0.199 0.000 0.943 260 S CB -0.136 63.113 63.200 0.082 0.000 0.810 260 S HN 0.796 nan 8.310 nan 0.000 0.509 261 S N 1.762 117.519 115.700 0.095 0.000 2.400 261 S HA -0.072 4.397 4.470 -0.001 0.000 0.232 261 S C 1.902 176.572 174.600 0.116 0.000 1.025 261 S CA 1.086 59.339 58.200 0.088 0.000 0.993 261 S CB -0.827 62.379 63.200 0.010 0.000 0.808 261 S HN 0.272 nan 8.310 nan 0.000 0.478 262 V N 0.692 120.627 119.914 0.036 0.000 2.332 262 V HA -0.177 3.943 4.120 -0.001 0.000 0.248 262 V C 2.091 178.134 176.094 -0.086 0.000 1.055 262 V CA 1.926 64.181 62.300 -0.076 0.000 1.038 262 V CB -0.888 30.814 31.823 -0.202 0.000 0.651 262 V HN 0.585 nan 8.190 nan 0.000 0.450 263 Y N -0.557 119.770 120.300 0.045 0.000 2.145 263 Y HA -0.198 4.351 4.550 -0.001 0.000 0.286 263 Y C 2.245 178.176 175.900 0.052 0.000 1.145 263 Y CA 2.572 60.696 58.100 0.041 0.000 1.148 263 Y CB -0.916 37.576 38.460 0.053 0.000 0.981 263 Y HN 0.378 nan 8.280 nan 0.000 0.507 264 F N 1.097 121.114 119.950 0.111 0.000 2.095 264 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 264 F C 2.058 177.824 175.800 -0.057 0.000 1.104 264 F CA 1.774 59.788 58.000 0.024 0.000 1.232 264 F CB -0.289 38.713 39.000 0.003 0.000 0.987 264 F HN -0.126 nan 8.300 nan 0.000 0.475 265 K N -0.097 120.337 120.400 0.056 0.000 2.442 265 K HA -0.104 4.215 4.320 -0.001 0.000 0.198 265 K C 1.087 177.528 176.600 -0.265 0.000 1.042 265 K CA 1.177 57.394 56.287 -0.117 0.000 0.958 265 K CB -0.405 32.073 32.500 -0.038 0.000 0.766 265 K HN 0.474 nan 8.250 nan 0.000 0.474 266 N N -0.267 118.313 118.700 -0.200 0.000 2.322 266 N HA 0.014 4.753 4.740 -0.001 0.000 0.194 266 N C 0.279 175.657 175.510 -0.220 0.000 1.126 266 N CA 0.150 53.079 53.050 -0.201 0.000 0.845 266 N CB 0.892 39.320 38.487 -0.099 0.000 0.976 266 N HN 0.221 nan 8.380 nan 0.000 0.475 267 G N 1.023 109.628 108.800 -0.325 0.000 2.132 267 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.228 267 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.228 267 G C -0.683 174.210 174.900 -0.012 0.000 1.000 267 G CA -0.375 44.634 45.100 -0.151 0.000 0.693 267 G HN 0.382 nan 8.290 nan 0.000 0.515 268 N N 0.729 119.412 118.700 -0.029 0.000 2.314 268 N HA 0.628 5.368 4.740 -0.001 0.000 0.304 268 N C -2.974 172.581 175.510 0.076 0.000 1.073 268 N CA -1.867 51.216 53.050 0.055 0.000 0.822 268 N CB 2.222 40.791 38.487 0.138 0.000 1.280 268 N HN 0.001 nan 8.380 nan 0.000 0.489 269 P HA 0.107 nan 4.420 nan 0.000 0.271 269 P C -0.968 176.397 177.300 0.108 0.000 1.218 269 P CA -0.413 62.756 63.100 0.114 0.000 0.780 269 P CB 0.800 32.539 31.700 0.066 0.000 0.901 270 V N 0.308 120.305 119.914 0.138 0.000 2.925 270 V HA 0.603 4.723 4.120 -0.001 0.000 0.311 270 V C -0.482 175.628 176.094 0.027 0.000 1.104 270 V CA -1.179 61.158 62.300 0.062 0.000 0.954 270 V CB 2.385 34.268 31.823 0.101 0.000 1.022 270 V HN 0.302 nan 8.190 nan 0.000 0.427 271 R N 1.594 122.088 120.500 -0.010 0.000 2.410 271 R HA 0.793 5.133 4.340 -0.001 0.000 0.288 271 R C -0.727 175.561 176.300 -0.020 0.000 1.051 271 R CA -0.270 55.821 56.100 -0.014 0.000 1.021 271 R CB 1.649 31.935 30.300 -0.023 0.000 1.032 271 R HN 0.952 nan 8.270 nan 0.000 0.481 272 T N 0.391 114.932 114.554 -0.021 0.000 3.193 272 T HA 0.139 4.488 4.350 -0.001 0.000 0.332 272 T C -0.717 173.968 174.700 -0.024 0.000 1.208 272 T CA -0.600 61.482 62.100 -0.029 0.000 1.080 272 T CB 2.017 70.856 68.868 -0.049 0.000 1.180 272 T HN 0.363 nan 8.240 nan 0.000 0.469 273 S N 0.896 116.583 115.700 -0.022 0.000 2.610 273 S HA 0.652 5.122 4.470 -0.001 0.000 0.273 273 S C 1.389 175.977 174.600 -0.020 0.000 1.274 273 S CA 0.959 59.149 58.200 -0.018 0.000 1.023 273 S CB 0.959 64.150 63.200 -0.015 0.000 0.962 273 S HN 1.317 nan 8.310 nan 0.000 0.523 274 G N 1.849 110.639 108.800 -0.017 0.000 2.579 274 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.222 274 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.222 274 G C 0.377 175.266 174.900 -0.017 0.000 1.201 274 G CA 0.020 45.109 45.100 -0.018 0.000 0.710 274 G HN 1.421 nan 8.290 nan 0.000 0.516 275 A N 3.157 125.965 122.820 -0.021 0.000 2.598 275 A HA 0.479 4.799 4.320 -0.001 0.000 0.239 275 A C -0.391 177.190 177.584 -0.005 0.000 1.032 275 A CA 0.810 52.837 52.037 -0.017 0.000 0.760 275 A CB -0.353 18.635 19.000 -0.020 0.000 0.946 275 A HN 0.525 nan 8.150 nan 0.000 0.512 276 P HA 0.020 nan 4.420 nan 0.000 0.276 276 P C 0.474 177.781 177.300 0.011 0.000 1.264 276 P CA -0.284 62.821 63.100 0.009 0.000 0.815 276 P CB 0.273 31.986 31.700 0.021 0.000 1.121 277 L N -1.694 119.538 121.223 0.015 0.000 2.640 277 L HA 0.352 4.692 4.340 -0.001 0.000 0.230 277 L C 0.935 177.818 176.870 0.021 0.000 1.123 277 L CA 0.852 55.701 54.840 0.015 0.000 0.900 277 L CB -1.417 40.649 42.059 0.012 0.000 1.146 277 L HN 0.567 nan 8.230 nan 0.000 0.484 278 E N -1.183 119.033 120.200 0.028 0.000 2.388 278 E HA 0.452 4.801 4.350 -0.001 0.000 0.281 278 E C -0.472 176.156 176.600 0.047 0.000 1.046 278 E CA 0.095 56.516 56.400 0.035 0.000 0.825 278 E CB 1.816 31.537 29.700 0.035 0.000 1.243 278 E HN 0.057 nan 8.360 nan 0.000 0.438 279 G N 1.177 110.006 108.800 0.048 0.000 2.728 279 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.294 279 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.294 279 G C -0.743 174.168 174.900 0.018 0.000 1.342 279 G CA -0.328 44.806 45.100 0.056 0.000 0.866 279 G HN 0.490 nan 8.290 nan 0.000 0.534 280 L N -0.177 121.017 121.223 -0.049 0.000 2.452 280 L HA 0.600 4.940 4.340 -0.001 0.000 0.267 280 L C 1.082 177.887 176.870 -0.108 0.000 1.188 280 L CA -0.252 54.459 54.840 -0.214 0.000 0.821 280 L CB 1.029 42.667 42.059 -0.701 0.000 1.102 280 L HN 1.181 nan 8.230 nan 0.000 0.470 281 V N 0.038 119.895 119.914 -0.094 0.000 3.087 281 V HA 0.549 4.668 4.120 -0.001 0.000 0.306 281 V C -0.639 175.449 176.094 -0.011 0.000 1.187 281 V CA -1.177 61.119 62.300 -0.008 0.000 0.999 281 V CB 1.994 33.818 31.823 0.000 0.000 1.049 281 V HN 0.669 nan 8.190 nan 0.000 0.431 282 R N 1.397 121.919 120.500 0.037 0.000 2.308 282 R HA 0.754 5.093 4.340 -0.001 0.000 0.305 282 R C -1.022 175.327 176.300 0.082 0.000 1.053 282 R CA -0.456 55.728 56.100 0.141 0.000 0.957 282 R CB 1.816 32.173 30.300 0.095 0.000 1.022 282 R HN 0.705 nan 8.270 nan 0.000 0.461 283 V N 2.885 122.811 119.914 0.021 0.000 2.459 283 V HA 0.399 4.519 4.120 -0.001 0.000 0.295 283 V C 0.379 176.375 176.094 -0.163 0.000 1.029 283 V CA -0.590 61.594 62.300 -0.193 0.000 0.874 283 V CB 1.722 33.230 31.823 -0.524 0.000 0.985 283 V HN 0.968 nan 8.190 nan 0.000 0.438 284 T N 1.243 115.723 114.554 -0.122 0.000 2.907 284 T HA 0.858 5.208 4.350 -0.001 0.000 0.290 284 T C -0.847 173.791 174.700 -0.104 0.000 1.066 284 T CA -0.842 61.221 62.100 -0.063 0.000 1.012 284 T CB 2.416 71.295 68.868 0.018 0.000 1.184 284 T HN 0.839 nan 8.240 nan 0.000 0.522 285 E N -0.218 119.945 120.200 -0.062 0.000 2.340 285 E HA 0.624 4.974 4.350 -0.001 0.000 0.273 285 E C 0.244 176.828 176.600 -0.027 0.000 0.891 285 E CA -1.102 55.265 56.400 -0.055 0.000 0.757 285 E CB 1.341 31.012 29.700 -0.049 0.000 1.231 285 E HN 1.430 nan 8.360 nan 0.000 0.439 286 G N 1.642 110.427 108.800 -0.024 0.000 2.877 286 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.279 286 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.279 286 G C 0.434 175.328 174.900 -0.011 0.000 1.431 286 G CA 0.235 45.327 45.100 -0.014 0.000 0.883 286 G HN 0.786 nan 8.290 nan 0.000 0.547 287 E N -0.226 119.970 120.200 -0.007 0.000 2.153 287 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 287 E C 1.959 178.557 176.600 -0.003 0.000 0.988 287 E CA 1.187 57.584 56.400 -0.005 0.000 0.811 287 E CB -0.083 29.615 29.700 -0.003 0.000 0.746 287 E HN 0.436 nan 8.360 nan 0.000 0.466 288 N N -0.316 118.384 118.700 0.001 0.000 2.398 288 N HA 0.005 4.745 4.740 -0.001 0.000 0.188 288 N C 0.487 176.003 175.510 0.009 0.000 1.122 288 N CA 0.858 53.911 53.050 0.005 0.000 0.866 288 N CB 0.975 39.467 38.487 0.009 0.000 0.970 288 N HN 0.191 nan 8.380 nan 0.000 0.462 289 G N 2.023 110.826 108.800 0.005 0.000 2.338 289 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.296 289 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.296 289 G C -0.018 174.902 174.900 0.034 0.000 1.040 289 G CA 0.199 45.306 45.100 0.011 0.000 1.004 289 G HN 0.415 nan 8.290 nan 0.000 0.509 290 K N 0.015 120.434 120.400 0.031 0.000 2.383 290 K HA 0.388 4.708 4.320 -0.001 0.000 0.286 290 K C 0.350 176.998 176.600 0.080 0.000 1.051 290 K CA -0.883 55.437 56.287 0.055 0.000 0.974 290 K CB 0.107 32.626 32.500 0.031 0.000 0.968 290 K HN 0.158 nan 8.250 nan 0.000 0.475 291 F N 6.918 126.844 119.950 -0.041 0.000 2.543 291 F HA 0.088 4.615 4.527 -0.000 0.000 0.375 291 F C 0.845 176.631 175.800 -0.022 0.000 1.075 291 F CA -0.240 57.722 58.000 -0.063 0.000 1.225 291 F CB 0.397 39.333 39.000 -0.107 0.000 1.099 291 F HN 0.543 nan 8.300 nan 0.000 0.561 292 I N 2.704 122.876 120.570 -0.664 0.000 4.154 292 I HA 0.660 4.830 4.170 -0.001 0.000 0.334 292 I C 0.557 176.330 176.117 -0.573 0.000 1.371 292 I CA 0.298 61.329 61.300 -0.449 0.000 1.110 292 I CB -0.074 37.841 38.000 -0.141 0.000 1.085 292 I HN 0.737 nan 8.210 nan 0.000 0.398 293 G N 1.518 109.518 108.800 -1.335 0.000 2.369 293 G HA2 0.164 4.124 3.960 -0.001 0.000 0.307 293 G HA3 0.164 4.124 3.960 -0.001 0.000 0.307 293 G C -1.147 173.631 174.900 -0.203 0.000 1.327 293 G CA -0.909 43.819 45.100 -0.620 0.000 0.963 293 G HN -0.037 nan 8.290 nan 0.000 0.590 294 M N 0.598 120.328 119.600 0.217 0.000 2.274 294 M HA 0.627 5.107 4.480 -0.001 0.000 0.344 294 M C 0.861 177.306 176.300 0.242 0.000 1.161 294 M CA -0.211 55.206 55.300 0.196 0.000 1.126 294 M CB 0.521 33.236 32.600 0.192 0.000 1.522 294 M HN 1.207 nan 8.290 nan 0.000 0.461 295 G N 1.020 109.930 108.800 0.183 0.000 2.658 295 G HA2 0.673 4.633 3.960 -0.001 0.000 0.292 295 G HA3 0.673 4.633 3.960 -0.001 0.000 0.292 295 G C -1.698 173.263 174.900 0.102 0.000 1.320 295 G CA -0.435 44.824 45.100 0.265 0.000 0.933 295 G HN 0.676 nan 8.290 nan 0.000 0.476 296 E N 0.156 120.422 120.200 0.110 0.000 2.290 296 E HA 0.341 4.691 4.350 -0.001 0.000 0.274 296 E C -0.600 176.038 176.600 0.062 0.000 0.889 296 E CA -0.839 55.592 56.400 0.051 0.000 0.760 296 E CB 1.710 31.432 29.700 0.037 0.000 1.206 296 E HN 0.237 nan 8.360 nan 0.000 0.419 297 I N 4.675 125.271 120.570 0.043 0.000 2.587 297 I HA 0.000 4.170 4.170 -0.001 0.000 0.284 297 I C 0.597 176.737 176.117 0.038 0.000 1.134 297 I CA 0.263 61.587 61.300 0.040 0.000 1.410 297 I CB -0.650 37.368 38.000 0.030 0.000 1.392 297 I HN 0.611 nan 8.210 nan 0.000 0.545 298 D N 4.427 124.851 120.400 0.040 0.000 2.506 298 D HA 0.112 4.752 4.640 -0.001 0.000 0.272 298 D C 0.524 176.839 176.300 0.025 0.000 1.214 298 D CA -0.462 53.557 54.000 0.033 0.000 1.067 298 D CB 0.477 41.298 40.800 0.035 0.000 1.117 298 D HN 0.379 nan 8.370 nan 0.000 0.578 299 D N -0.631 119.781 120.400 0.020 0.000 2.149 299 D HA -0.178 4.461 4.640 -0.001 0.000 0.194 299 D C 1.366 177.674 176.300 0.013 0.000 1.001 299 D CA 1.607 55.616 54.000 0.016 0.000 0.849 299 D CB -0.105 40.702 40.800 0.013 0.000 0.939 299 D HN 0.469 nan 8.370 nan 0.000 0.449 300 E N -0.890 119.318 120.200 0.013 0.000 2.427 300 E HA 0.192 4.541 4.350 -0.001 0.000 0.196 300 E C 1.507 178.113 176.600 0.010 0.000 1.028 300 E CA 0.769 57.175 56.400 0.009 0.000 0.864 300 E CB 0.061 29.765 29.700 0.007 0.000 0.813 300 E HN 0.334 nan 8.360 nan 0.000 0.514 301 G N 0.581 109.390 108.800 0.015 0.000 2.144 301 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.218 301 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.218 301 G C 0.121 175.031 174.900 0.016 0.000 0.988 301 G CA -0.126 44.983 45.100 0.014 0.000 0.659 301 G HN 0.123 nan 8.290 nan 0.000 0.522 302 R N -0.523 119.990 120.500 0.023 0.000 2.549 302 R HA 0.565 4.905 4.340 -0.001 0.000 0.267 302 R C 0.026 176.359 176.300 0.055 0.000 1.045 302 R CA -0.605 55.513 56.100 0.031 0.000 1.115 302 R CB 1.394 31.713 30.300 0.033 0.000 1.121 302 R HN 0.085 nan 8.270 nan 0.000 0.543 303 V N 1.951 121.909 119.914 0.074 0.000 2.353 303 V HA 0.259 4.379 4.120 -0.001 0.000 0.264 303 V C 0.277 176.532 176.094 0.269 0.000 1.049 303 V CA -0.506 61.866 62.300 0.120 0.000 0.896 303 V CB 0.738 32.578 31.823 0.029 0.000 1.025 303 V HN 0.809 nan 8.190 nan 0.000 0.475 304 A N 8.617 131.571 122.820 0.223 0.000 2.301 304 A HA 0.806 5.126 4.320 -0.001 0.000 0.312 304 A C -2.387 175.302 177.584 0.175 0.000 1.182 304 A CA -1.872 50.271 52.037 0.176 0.000 0.826 304 A CB 0.716 19.765 19.000 0.083 0.000 1.134 304 A HN 0.603 nan 8.150 nan 0.000 0.501 305 P HA 0.188 nan 4.420 nan 0.000 0.271 305 P C -0.190 177.064 177.300 -0.076 0.000 1.220 305 P CA -0.034 62.797 63.100 -0.449 0.000 0.768 305 P CB 1.244 32.357 31.700 -0.978 0.000 0.848 306 R N 2.725 123.247 120.500 0.036 0.000 2.167 306 R HA 0.187 4.527 4.340 -0.001 0.000 0.195 306 R C 0.920 177.289 176.300 0.115 0.000 1.027 306 R CA 0.470 56.619 56.100 0.082 0.000 1.114 306 R CB 0.336 30.697 30.300 0.102 0.000 1.075 306 R HN 0.474 nan 8.270 nan 0.000 0.538 307 R N 1.295 121.896 120.500 0.168 0.000 2.625 307 R HA 0.359 4.698 4.340 -0.001 0.000 0.286 307 R C -1.062 175.380 176.300 0.238 0.000 1.406 307 R CA -0.202 56.014 56.100 0.193 0.000 1.052 307 R CB 0.521 30.971 30.300 0.250 0.000 1.203 307 R HN -0.057 nan 8.270 nan 0.000 0.502 308 L N 3.188 124.483 121.223 0.121 0.000 2.421 308 L HA 0.318 4.658 4.340 -0.001 0.000 0.263 308 L C 1.480 178.430 176.870 0.133 0.000 1.122 308 L CA -0.652 54.230 54.840 0.071 0.000 0.804 308 L CB 1.464 43.465 42.059 -0.097 0.000 1.150 308 L HN 0.365 nan 8.230 nan 0.000 0.457 309 V N 1.435 121.421 119.914 0.121 0.000 2.591 309 V HA -0.078 4.042 4.120 -0.001 0.000 0.249 309 V C 0.642 176.780 176.094 0.072 0.000 1.053 309 V CA 0.712 63.116 62.300 0.173 0.000 1.068 309 V CB 0.258 32.166 31.823 0.141 0.000 0.689 309 V HN 0.618 nan 8.190 nan 0.000 0.462 310 V N -1.265 118.652 119.914 0.006 0.000 2.716 310 V HA 0.520 4.640 4.120 -0.001 0.000 0.304 310 V C -0.159 175.907 176.094 -0.047 0.000 1.053 310 V CA -1.033 61.252 62.300 -0.025 0.000 0.984 310 V CB 1.416 33.204 31.823 -0.059 0.000 1.021 310 V HN 0.415 nan 8.190 nan 0.000 0.467 311 E N 1.457 121.646 120.200 -0.018 0.000 2.318 311 E HA 0.387 4.737 4.350 -0.001 0.000 0.265 311 E C -1.436 175.165 176.600 0.001 0.000 1.069 311 E CA -0.538 55.882 56.400 0.033 0.000 0.893 311 E CB 0.902 30.633 29.700 0.052 0.000 1.076 311 E HN 0.734 nan 8.360 nan 0.000 0.414 312 Y N 1.647 121.927 120.300 -0.034 0.000 2.346 312 Y HA 0.145 4.694 4.550 -0.001 0.000 0.330 312 Y C -1.363 174.520 175.900 -0.027 0.000 1.178 312 Y CA -1.731 56.347 58.100 -0.037 0.000 1.331 312 Y CB -0.032 38.404 38.460 -0.040 0.000 1.253 312 Y HN 0.381 nan 8.280 nan 0.000 0.529 313 P HA 0.305 nan 4.420 nan 0.000 0.276 313 P C -0.506 176.835 177.300 0.068 0.000 1.244 313 P CA -0.490 62.645 63.100 0.058 0.000 0.801 313 P CB 0.898 32.613 31.700 0.025 0.000 1.006 314 A N 0.000 122.843 122.820 0.039 0.000 2.254 314 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 314 A CA 0.000 52.053 52.037 0.027 0.000 0.836 314 A CB 0.000 19.009 19.000 0.015 0.000 0.831 314 A HN 0.000 nan 8.150 nan 0.000 0.486