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 2hsd_1_C DATA FIRST_RESID 2 DATA SEQUENCE NDLSGKTVII TGGARGLGAE AARQAVAAGA RVVLADVLDE EGAATARELG DATA SEQUENCE DAARYQHLDV TIEEDWQRVV AYAREEFGSV DGLVNNAGIS TGMFLETESV DATA SEQUENCE ERFRKVVEIN LTGVFIGMKT VIPAMKDAGG GSIVNISSAA GLMGLALTSS DATA SEQUENCE YGASKWGVRG LSKLAAVELG TDRIRVNSVH PGMTYTPMTA ETGIRQGEGN DATA SEQUENCE YPNTPMGRVG XEPGEIAGAV VKLLSDTSSY VTGAELAVDG GWTTGPTVKY DATA SEQUENCE VMGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.509 175.510 -0.002 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 3 D N 1.675 122.074 120.400 -0.002 0.000 2.338 3 D HA 0.181 4.821 4.640 -0.000 0.000 0.255 3 D C 0.300 176.596 176.300 -0.007 0.000 1.237 3 D CA -0.167 53.831 54.000 -0.003 0.000 0.883 3 D CB 1.547 42.346 40.800 -0.002 0.000 1.087 3 D HN 0.290 nan 8.370 nan 0.000 0.485 4 L N 1.506 122.724 121.223 -0.009 0.000 2.335 4 L HA 0.597 4.937 4.340 -0.000 0.000 0.268 4 L C -0.325 176.535 176.870 -0.018 0.000 1.016 4 L CA -0.094 54.738 54.840 -0.013 0.000 0.805 4 L CB 1.812 43.863 42.059 -0.013 0.000 1.311 4 L HN 0.261 nan 8.230 nan 0.000 0.456 5 S N -0.901 114.784 115.700 -0.025 0.000 2.656 5 S HA 0.811 5.281 4.470 -0.000 0.000 0.273 5 S C -0.338 174.236 174.600 -0.043 0.000 1.168 5 S CA -0.031 58.148 58.200 -0.034 0.000 0.817 5 S CB 1.734 64.911 63.200 -0.039 0.000 1.146 5 S HN 1.008 nan 8.310 nan 0.000 0.475 6 G N 1.189 109.956 108.800 -0.054 0.000 5.181 6 G HA2 0.207 4.167 3.960 -0.000 0.000 0.208 6 G HA3 0.207 4.167 3.960 -0.000 0.000 0.208 6 G C -0.580 174.272 174.900 -0.079 0.000 0.786 6 G CA -0.562 44.499 45.100 -0.064 0.000 0.803 6 G HN 0.578 nan 8.290 nan 0.000 0.404 7 K N -0.976 119.371 120.400 -0.089 0.000 2.395 7 K HA 0.811 5.131 4.320 -0.000 0.000 0.245 7 K C -1.338 175.181 176.600 -0.134 0.000 1.017 7 K CA -0.894 55.337 56.287 -0.092 0.000 0.852 7 K CB 1.995 34.462 32.500 -0.055 0.000 1.311 7 K HN 0.000 nan 8.250 nan 0.000 0.452 8 T N 0.302 114.782 114.554 -0.122 0.000 2.771 8 T HA 0.360 4.710 4.350 -0.000 0.000 0.281 8 T C -1.243 173.428 174.700 -0.047 0.000 0.982 8 T CA -0.621 61.394 62.100 -0.143 0.000 0.978 8 T CB 0.849 69.632 68.868 -0.142 0.000 0.930 8 T HN 0.460 nan 8.240 nan 0.000 0.447 9 V N 6.884 126.778 119.914 -0.033 0.000 2.735 9 V HA 0.821 4.941 4.120 -0.000 0.000 0.310 9 V C -0.703 175.418 176.094 0.045 0.000 1.061 9 V CA -1.149 61.157 62.300 0.010 0.000 0.913 9 V CB 1.648 33.470 31.823 -0.001 0.000 1.005 9 V HN 0.986 nan 8.190 nan 0.000 0.428 10 I N 6.292 126.905 120.570 0.071 0.000 2.392 10 I HA 0.630 4.800 4.170 -0.000 0.000 0.295 10 I C -0.805 175.352 176.117 0.067 0.000 0.985 10 I CA -0.046 61.305 61.300 0.085 0.000 1.221 10 I CB 1.414 39.485 38.000 0.118 0.000 1.366 10 I HN 0.576 nan 8.210 nan 0.000 0.467 11 I N 6.638 127.233 120.570 0.041 0.000 2.428 11 I HA 0.220 4.390 4.170 -0.000 0.000 0.279 11 I C 0.255 176.368 176.117 -0.007 0.000 1.040 11 I CA -0.404 60.913 61.300 0.028 0.000 1.171 11 I CB 1.245 39.263 38.000 0.030 0.000 1.312 11 I HN 0.640 nan 8.210 nan 0.000 0.470 12 T N 4.013 118.559 114.554 -0.013 0.000 2.918 12 T HA 0.279 4.629 4.350 -0.000 0.000 0.302 12 T C 1.036 175.710 174.700 -0.044 0.000 1.045 12 T CA 1.140 63.188 62.100 -0.087 0.000 1.114 12 T CB 0.725 69.538 68.868 -0.091 0.000 0.965 12 T HN 1.016 nan 8.240 nan 0.000 0.540 13 G N 2.463 111.224 108.800 -0.065 0.000 2.246 13 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.273 13 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.273 13 G C 0.798 175.700 174.900 0.003 0.000 1.055 13 G CA 0.255 45.341 45.100 -0.024 0.000 0.851 13 G HN 1.119 nan 8.290 nan 0.000 0.500 14 G N -0.942 107.870 108.800 0.020 0.000 3.141 14 G HA2 0.527 4.487 3.960 -0.000 0.000 0.218 14 G HA3 0.527 4.487 3.960 -0.000 0.000 0.218 14 G C 1.510 176.447 174.900 0.062 0.000 1.170 14 G CA 1.640 46.767 45.100 0.045 0.000 0.769 14 G HN 1.265 nan 8.290 nan 0.000 0.546 15 A N 1.538 124.396 122.820 0.063 0.000 1.821 15 A HA 0.196 4.516 4.320 -0.000 0.000 0.215 15 A C 1.873 179.455 177.584 -0.003 0.000 1.214 15 A CA 1.276 53.330 52.037 0.029 0.000 0.608 15 A CB -0.287 18.724 19.000 0.018 0.000 0.862 15 A HN 0.518 nan 8.150 nan 0.000 0.448 16 R N -2.490 118.004 120.500 -0.011 0.000 2.730 16 R HA 0.563 4.903 4.340 -0.000 0.000 0.228 16 R C 1.140 177.424 176.300 -0.027 0.000 1.312 16 R CA -0.210 55.874 56.100 -0.026 0.000 1.093 16 R CB -0.561 29.718 30.300 -0.035 0.000 1.583 16 R HN 0.832 nan 8.270 nan 0.000 0.535 17 G N 0.525 109.299 108.800 -0.045 0.000 2.561 17 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.451 17 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.451 17 G C 0.781 175.661 174.900 -0.033 0.000 1.381 17 G CA 0.890 45.958 45.100 -0.052 0.000 0.942 17 G HN 0.619 nan 8.290 nan 0.000 0.518 18 L N 0.967 122.171 121.223 -0.033 0.000 2.030 18 L HA -0.154 4.186 4.340 -0.000 0.000 0.222 18 L C 3.250 180.115 176.870 -0.008 0.000 1.082 18 L CA 3.463 58.292 54.840 -0.018 0.000 0.785 18 L CB -0.850 41.202 42.059 -0.013 0.000 0.895 18 L HN 0.824 nan 8.230 nan 0.000 0.439 19 G N -1.880 106.918 108.800 -0.003 0.000 2.446 19 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 19 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 19 G C 1.611 176.517 174.900 0.010 0.000 1.168 19 G CA 0.867 45.970 45.100 0.006 0.000 0.771 19 G HN 0.597 nan 8.290 nan 0.000 0.551 20 A N 0.685 123.510 122.820 0.007 0.000 1.902 20 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 20 A C 2.195 179.783 177.584 0.008 0.000 1.181 20 A CA 2.262 54.305 52.037 0.011 0.000 0.623 20 A CB -0.403 18.598 19.000 0.001 0.000 0.818 20 A HN 0.425 nan 8.150 nan 0.000 0.443 21 E N 0.216 120.416 120.200 0.000 0.000 2.106 21 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 21 E C 1.953 178.555 176.600 0.004 0.000 0.984 21 E CA 1.412 57.812 56.400 0.001 0.000 0.806 21 E CB -0.437 29.261 29.700 -0.003 0.000 0.750 21 E HN 0.454 nan 8.360 nan 0.000 0.458 22 A N 0.844 123.666 122.820 0.004 0.000 1.902 22 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 22 A C 2.448 180.036 177.584 0.008 0.000 1.181 22 A CA 1.983 54.023 52.037 0.005 0.000 0.623 22 A CB -1.028 17.975 19.000 0.005 0.000 0.818 22 A HN 0.390 nan 8.150 nan 0.000 0.443 23 A N -0.323 122.505 122.820 0.014 0.000 1.902 23 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 23 A C 2.250 179.843 177.584 0.015 0.000 1.181 23 A CA 1.783 53.832 52.037 0.020 0.000 0.623 23 A CB -0.511 18.510 19.000 0.034 0.000 0.818 23 A HN 0.567 nan 8.150 nan 0.000 0.443 24 R N -0.455 120.053 120.500 0.013 0.000 2.070 24 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 24 R C 2.430 178.733 176.300 0.004 0.000 1.138 24 R CA 1.974 58.079 56.100 0.009 0.000 0.936 24 R CB -0.387 29.918 30.300 0.008 0.000 0.839 24 R HN 0.680 nan 8.270 nan 0.000 0.429 25 Q N -0.412 119.389 119.800 0.003 0.000 2.170 25 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 25 Q C 2.120 178.117 176.000 -0.004 0.000 0.976 25 Q CA 1.412 57.215 55.803 -0.000 0.000 0.858 25 Q CB -0.107 28.631 28.738 0.000 0.000 0.907 25 Q HN 0.454 nan 8.270 nan 0.000 0.433 26 A N 0.571 123.388 122.820 -0.005 0.000 1.865 26 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 26 A C 2.362 179.935 177.584 -0.019 0.000 1.191 26 A CA 1.483 53.513 52.037 -0.012 0.000 0.623 26 A CB -0.877 18.116 19.000 -0.011 0.000 0.826 26 A HN 0.215 nan 8.150 nan 0.000 0.444 27 V N -0.099 119.806 119.914 -0.014 0.000 2.332 27 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 27 V C 2.911 178.995 176.094 -0.017 0.000 1.055 27 V CA 1.934 64.222 62.300 -0.018 0.000 1.038 27 V CB -1.061 30.759 31.823 -0.005 0.000 0.651 27 V HN 0.622 nan 8.190 nan 0.000 0.450 28 A N -0.821 121.993 122.820 -0.010 0.000 2.259 28 A HA 0.187 4.507 4.320 -0.000 0.000 0.212 28 A C 1.950 179.527 177.584 -0.012 0.000 1.178 28 A CA 1.461 53.493 52.037 -0.008 0.000 0.734 28 A CB -0.382 18.616 19.000 -0.004 0.000 0.774 28 A HN 0.612 nan 8.150 nan 0.000 0.481 29 A N -2.743 120.067 122.820 -0.017 0.000 2.431 29 A HA 0.495 4.815 4.320 -0.000 0.000 0.239 29 A C 1.532 179.100 177.584 -0.027 0.000 1.230 29 A CA 0.973 52.999 52.037 -0.018 0.000 0.928 29 A CB -0.119 18.871 19.000 -0.016 0.000 1.006 29 A HN 1.655 nan 8.150 nan 0.000 0.520 30 G N -1.249 107.530 108.800 -0.034 0.000 2.238 30 G HA2 0.138 4.098 3.960 -0.000 0.000 0.217 30 G HA3 0.138 4.098 3.960 -0.000 0.000 0.217 30 G C 0.646 175.500 174.900 -0.076 0.000 0.996 30 G CA 0.102 45.173 45.100 -0.048 0.000 0.632 30 G HN 1.580 nan 8.290 nan 0.000 0.503 31 A N 0.405 123.181 122.820 -0.074 0.000 2.466 31 A HA 0.634 4.954 4.320 -0.000 0.000 0.238 31 A C 0.667 178.155 177.584 -0.160 0.000 1.074 31 A CA 0.571 52.545 52.037 -0.106 0.000 0.774 31 A CB 0.176 19.132 19.000 -0.074 0.000 1.015 31 A HN 0.530 nan 8.150 nan 0.000 0.498 32 R N 0.672 121.010 120.500 -0.269 0.000 2.295 32 R HA 0.502 4.842 4.340 -0.000 0.000 0.324 32 R C -1.278 174.843 176.300 -0.297 0.000 0.968 32 R CA -0.418 55.396 56.100 -0.478 0.000 0.837 32 R CB 1.582 31.240 30.300 -1.070 0.000 1.133 32 R HN 0.459 nan 8.270 nan 0.000 0.450 33 V N 3.907 123.761 119.914 -0.100 0.000 2.581 33 V HA 0.345 4.465 4.120 -0.000 0.000 0.303 33 V C -0.271 175.936 176.094 0.188 0.000 1.041 33 V CA -0.769 61.557 62.300 0.043 0.000 0.907 33 V CB 2.220 34.066 31.823 0.038 0.000 0.994 33 V HN 0.436 nan 8.190 nan 0.000 0.442 34 V N 6.086 126.105 119.914 0.175 0.000 2.284 34 V HA 0.354 4.474 4.120 -0.000 0.000 0.274 34 V C -0.076 176.073 176.094 0.091 0.000 1.023 34 V CA -0.409 62.008 62.300 0.195 0.000 0.808 34 V CB 1.165 33.125 31.823 0.228 0.000 1.035 34 V HN 0.621 nan 8.190 nan 0.000 0.445 35 L N 4.746 126.031 121.223 0.103 0.000 2.456 35 L HA 0.537 4.877 4.340 -0.000 0.000 0.277 35 L C 0.730 177.538 176.870 -0.105 0.000 1.124 35 L CA 0.269 55.160 54.840 0.086 0.000 0.880 35 L CB 0.502 42.706 42.059 0.241 0.000 1.192 35 L HN 0.675 nan 8.230 nan 0.000 0.463 36 A N 3.868 126.578 122.820 -0.184 0.000 2.324 36 A HA 0.761 5.081 4.320 -0.000 0.000 0.330 36 A C -0.600 176.813 177.584 -0.285 0.000 1.165 36 A CA -0.377 51.420 52.037 -0.400 0.000 0.813 36 A CB 1.460 20.222 19.000 -0.396 0.000 1.197 36 A HN 0.714 nan 8.150 nan 0.000 0.484 37 D N 0.387 120.585 120.400 -0.338 0.000 2.755 37 D HA 0.092 4.732 4.640 -0.000 0.000 0.277 37 D C -0.066 176.157 176.300 -0.128 0.000 1.261 37 D CA -0.383 53.548 54.000 -0.114 0.000 0.759 37 D CB 1.864 42.765 40.800 0.168 0.000 1.279 37 D HN 0.247 nan 8.370 nan 0.000 0.420 38 V N 0.828 120.711 119.914 -0.052 0.000 2.825 38 V HA 0.114 4.234 4.120 -0.000 0.000 0.246 38 V C 0.923 177.134 176.094 0.196 0.000 1.068 38 V CA 0.664 62.994 62.300 0.051 0.000 1.088 38 V CB 0.023 31.860 31.823 0.022 0.000 0.733 38 V HN 0.380 nan 8.190 nan 0.000 0.468 39 L N 1.855 123.157 121.223 0.131 0.000 2.400 39 L HA 0.159 4.499 4.340 -0.000 0.000 0.262 39 L C 1.116 178.034 176.870 0.081 0.000 1.309 39 L CA 0.538 55.429 54.840 0.085 0.000 1.186 39 L CB -0.511 41.568 42.059 0.033 0.000 1.375 39 L HN 0.290 nan 8.230 nan 0.000 0.433 40 D N 0.736 121.209 120.400 0.122 0.000 2.117 40 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 40 D C 1.699 177.868 176.300 -0.218 0.000 0.987 40 D CA 1.287 55.306 54.000 0.031 0.000 0.829 40 D CB 0.341 41.218 40.800 0.128 0.000 0.961 40 D HN 0.517 nan 8.370 nan 0.000 0.460 41 E N 0.925 121.050 120.200 -0.126 0.000 2.007 41 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 41 E C 2.132 178.621 176.600 -0.186 0.000 0.999 41 E CA 0.981 57.299 56.400 -0.136 0.000 0.811 41 E CB -0.075 29.578 29.700 -0.078 0.000 0.762 41 E HN 0.325 nan 8.360 nan 0.000 0.450 42 E N 0.076 120.184 120.200 -0.153 0.000 2.023 42 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 42 E C 2.312 178.776 176.600 -0.227 0.000 1.003 42 E CA 1.075 57.389 56.400 -0.143 0.000 0.809 42 E CB -0.420 29.226 29.700 -0.090 0.000 0.755 42 E HN 0.373 nan 8.360 nan 0.000 0.449 43 G N 1.123 109.723 108.800 -0.334 0.000 2.469 43 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 43 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 43 G C 1.664 176.081 174.900 -0.804 0.000 1.136 43 G CA 1.156 45.949 45.100 -0.513 0.000 0.759 43 G HN 0.364 nan 8.290 nan 0.000 0.562 44 A N 0.857 123.123 122.820 -0.923 0.000 1.930 44 A HA 0.373 4.693 4.320 -0.000 0.000 0.217 44 A C 2.776 180.223 177.584 -0.227 0.000 1.175 44 A CA 2.031 53.747 52.037 -0.535 0.000 0.627 44 A CB -0.582 18.199 19.000 -0.364 0.000 0.815 44 A HN 0.746 nan 8.150 nan 0.000 0.443 45 A N -0.929 121.773 122.820 -0.197 0.000 1.897 45 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 45 A C 2.272 179.813 177.584 -0.071 0.000 1.181 45 A CA 2.099 54.074 52.037 -0.104 0.000 0.620 45 A CB -1.145 17.802 19.000 -0.090 0.000 0.821 45 A HN 0.405 nan 8.150 nan 0.000 0.443 46 T N 0.459 114.965 114.554 -0.080 0.000 2.788 46 T HA -0.022 4.328 4.350 -0.000 0.000 0.268 46 T C 2.187 176.888 174.700 0.003 0.000 1.044 46 T CA 1.489 63.570 62.100 -0.032 0.000 1.139 46 T CB -0.398 68.457 68.868 -0.022 0.000 0.867 46 T HN 0.573 nan 8.240 nan 0.000 0.454 47 A N 1.668 124.496 122.820 0.012 0.000 1.902 47 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 47 A C 2.295 179.906 177.584 0.045 0.000 1.181 47 A CA 1.712 53.790 52.037 0.069 0.000 0.623 47 A CB -0.595 18.482 19.000 0.128 0.000 0.818 47 A HN 0.425 nan 8.150 nan 0.000 0.443 48 R N -0.197 120.310 120.500 0.012 0.000 2.083 48 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 48 R C 1.822 178.129 176.300 0.011 0.000 1.137 48 R CA 2.011 58.117 56.100 0.009 0.000 0.951 48 R CB -0.267 30.025 30.300 -0.013 0.000 0.851 48 R HN 0.510 nan 8.270 nan 0.000 0.434 49 E N 0.131 120.334 120.200 0.004 0.000 2.338 49 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 49 E C 1.741 178.350 176.600 0.016 0.000 1.007 49 E CA 0.736 57.139 56.400 0.006 0.000 0.849 49 E CB 0.085 29.785 29.700 -0.001 0.000 0.774 49 E HN 0.372 nan 8.360 nan 0.000 0.506 50 L N -1.208 120.031 121.223 0.027 0.000 2.162 50 L HA 0.151 4.491 4.340 -0.000 0.000 0.205 50 L C 1.286 178.178 176.870 0.038 0.000 1.086 50 L CA 0.626 55.486 54.840 0.034 0.000 0.778 50 L CB -0.127 41.961 42.059 0.048 0.000 0.928 50 L HN 0.321 nan 8.230 nan 0.000 0.446 51 G N -0.723 108.105 108.800 0.047 0.000 2.337 51 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.197 51 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.197 51 G C -0.441 174.503 174.900 0.074 0.000 1.238 51 G CA -0.045 45.085 45.100 0.049 0.000 1.119 51 G HN 0.012 nan 8.290 nan 0.000 0.514 52 D N 0.639 121.084 120.400 0.076 0.000 2.277 52 D HA 0.159 4.799 4.640 -0.000 0.000 0.208 52 D C 2.447 178.846 176.300 0.165 0.000 0.962 52 D CA 1.220 55.285 54.000 0.108 0.000 0.865 52 D CB -0.099 40.753 40.800 0.085 0.000 0.939 52 D HN 0.728 nan 8.370 nan 0.000 0.510 53 A N 0.457 123.342 122.820 0.108 0.000 2.239 53 A HA 0.340 4.660 4.320 -0.000 0.000 0.209 53 A C 1.039 178.701 177.584 0.130 0.000 1.171 53 A CA 0.463 52.542 52.037 0.070 0.000 0.768 53 A CB 0.044 19.041 19.000 -0.005 0.000 0.790 53 A HN 0.166 nan 8.150 nan 0.000 0.478 54 A N 0.256 123.189 122.820 0.189 0.000 2.356 54 A HA 0.743 5.063 4.320 -0.000 0.000 0.310 54 A C -0.430 177.303 177.584 0.250 0.000 1.075 54 A CA -0.779 51.384 52.037 0.211 0.000 0.746 54 A CB 1.065 20.146 19.000 0.135 0.000 1.221 54 A HN 0.173 nan 8.150 nan 0.000 0.443 55 R N 0.874 121.551 120.500 0.296 0.000 2.670 55 R HA 0.444 4.784 4.340 -0.000 0.000 0.289 55 R C -1.599 174.858 176.300 0.261 0.000 0.965 55 R CA -0.514 55.749 56.100 0.272 0.000 0.899 55 R CB 1.546 32.029 30.300 0.304 0.000 1.173 55 R HN 0.774 nan 8.270 nan 0.000 0.456 56 Y N 1.166 121.519 120.300 0.088 0.000 2.457 56 Y HA 0.409 4.959 4.550 -0.000 0.000 0.333 56 Y C -0.794 175.076 175.900 -0.050 0.000 1.119 56 Y CA -0.365 57.750 58.100 0.025 0.000 1.143 56 Y CB 1.648 40.111 38.460 0.003 0.000 1.230 56 Y HN 0.291 nan 8.280 nan 0.000 0.469 57 Q N 3.730 122.876 119.800 -1.091 0.000 2.281 57 Q HA 0.117 4.457 4.340 -0.000 0.000 0.263 57 Q C -1.710 173.733 176.000 -0.928 0.000 0.989 57 Q CA -0.791 54.538 55.803 -0.789 0.000 0.852 57 Q CB 1.517 29.956 28.738 -0.499 0.000 1.337 57 Q HN 0.965 nan 8.270 nan 0.000 0.418 58 H N 2.706 121.443 119.070 -0.555 0.000 2.848 58 H HA 0.439 4.995 4.556 -0.000 0.000 0.341 58 H C -1.072 174.068 175.328 -0.315 0.000 1.060 58 H CA 0.013 55.869 56.048 -0.320 0.000 1.444 58 H CB 0.515 30.213 29.762 -0.107 0.000 1.446 58 H HN 0.365 nan 8.280 nan 0.000 0.583 59 L N 5.123 125.741 121.223 -1.008 0.000 2.596 59 L HA 0.250 4.590 4.340 -0.000 0.000 0.265 59 L C -1.791 174.646 176.870 -0.722 0.000 0.962 59 L CA -0.663 53.701 54.840 -0.794 0.000 0.891 59 L CB 1.678 43.334 42.059 -0.671 0.000 1.248 59 L HN 0.793 nan 8.230 nan 0.000 0.410 60 D N 4.035 124.110 120.400 -0.542 0.000 2.441 60 D HA 0.106 4.746 4.640 -0.000 0.000 0.221 60 D C 1.217 177.376 176.300 -0.234 0.000 1.156 60 D CA 0.041 53.871 54.000 -0.283 0.000 0.896 60 D CB 1.255 42.005 40.800 -0.083 0.000 1.028 60 D HN 0.415 nan 8.370 nan 0.000 0.509 61 V N 3.573 123.315 119.914 -0.287 0.000 2.708 61 V HA -0.293 3.827 4.120 -0.000 0.000 0.264 61 V C 2.062 178.256 176.094 0.167 0.000 1.124 61 V CA 2.708 64.898 62.300 -0.183 0.000 1.138 61 V CB -0.669 31.113 31.823 -0.068 0.000 0.706 61 V HN 0.815 nan 8.190 nan 0.000 0.493 62 T N -2.966 111.646 114.554 0.096 0.000 3.122 62 T HA 0.256 4.606 4.350 -0.000 0.000 0.250 62 T C 0.334 175.119 174.700 0.141 0.000 1.067 62 T CA -0.216 61.971 62.100 0.145 0.000 0.966 62 T CB -0.167 68.758 68.868 0.095 0.000 1.002 62 T HN 0.175 nan 8.240 nan 0.000 0.542 63 I N 2.552 123.199 120.570 0.129 0.000 2.359 63 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 63 I C 1.311 177.536 176.117 0.181 0.000 1.018 63 I CA -1.073 60.295 61.300 0.114 0.000 1.173 63 I CB 0.959 38.991 38.000 0.054 0.000 1.326 63 I HN 0.282 nan 8.210 nan 0.000 0.462 64 E N 4.723 125.028 120.200 0.174 0.000 2.114 64 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 64 E C 1.066 177.756 176.600 0.150 0.000 1.008 64 E CA 2.088 58.589 56.400 0.168 0.000 0.810 64 E CB 0.454 30.210 29.700 0.093 0.000 0.739 64 E HN 0.549 nan 8.360 nan 0.000 0.456 65 E N 0.888 121.149 120.200 0.102 0.000 2.085 65 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 65 E C 1.749 178.396 176.600 0.077 0.000 0.994 65 E CA 1.546 57.991 56.400 0.075 0.000 0.801 65 E CB -0.324 29.407 29.700 0.052 0.000 0.743 65 E HN 0.408 nan 8.360 nan 0.000 0.453 66 D N -0.716 119.721 120.400 0.062 0.000 2.084 66 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 66 D C 1.784 178.101 176.300 0.028 0.000 0.990 66 D CA 0.856 54.851 54.000 -0.009 0.000 0.826 66 D CB -0.573 40.155 40.800 -0.120 0.000 0.971 66 D HN 0.273 nan 8.370 nan 0.000 0.453 67 W N 1.518 122.790 121.300 -0.047 0.000 2.321 67 W HA -0.190 4.469 4.660 -0.000 0.000 0.306 67 W C 2.667 179.165 176.519 -0.034 0.000 1.217 67 W CA 0.985 58.301 57.345 -0.049 0.000 1.257 67 W CB -0.222 29.203 29.460 -0.058 0.000 1.145 67 W HN 0.098 nan 8.180 nan 0.000 0.509 68 Q N -0.366 119.571 119.800 0.229 0.000 2.170 68 Q HA -0.221 4.119 4.340 -0.000 0.000 0.203 68 Q C 2.189 178.249 176.000 0.101 0.000 0.976 68 Q CA 1.419 57.296 55.803 0.124 0.000 0.858 68 Q CB -0.427 28.359 28.738 0.080 0.000 0.907 68 Q HN 0.386 nan 8.270 nan 0.000 0.433 69 R N 0.777 121.327 120.500 0.083 0.000 2.055 69 R HA -0.105 4.235 4.340 -0.000 0.000 0.228 69 R C 2.420 178.765 176.300 0.075 0.000 1.143 69 R CA 1.387 57.520 56.100 0.054 0.000 0.945 69 R CB -0.308 29.998 30.300 0.010 0.000 0.841 69 R HN 0.272 nan 8.270 nan 0.000 0.429 70 V N -0.089 119.850 119.914 0.042 0.000 2.594 70 V HA -0.113 4.006 4.120 -0.000 0.000 0.253 70 V C 1.937 178.135 176.094 0.173 0.000 1.069 70 V CA 1.665 64.008 62.300 0.073 0.000 1.082 70 V CB -0.114 31.666 31.823 -0.071 0.000 0.680 70 V HN 0.164 nan 8.190 nan 0.000 0.469 71 V N 1.014 121.030 119.914 0.169 0.000 2.323 71 V HA -0.095 4.025 4.120 -0.000 0.000 0.244 71 V C 3.138 179.300 176.094 0.114 0.000 1.041 71 V CA 2.118 64.510 62.300 0.154 0.000 1.025 71 V CB -1.297 30.613 31.823 0.145 0.000 0.656 71 V HN 0.684 nan 8.190 nan 0.000 0.451 72 A N -0.578 122.306 122.820 0.107 0.000 1.892 72 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 72 A C 2.181 179.820 177.584 0.092 0.000 1.188 72 A CA 2.443 54.529 52.037 0.082 0.000 0.631 72 A CB -0.935 18.111 19.000 0.078 0.000 0.822 72 A HN 0.662 nan 8.150 nan 0.000 0.447 73 Y N 0.709 121.005 120.300 -0.008 0.000 2.081 73 Y HA -0.181 4.369 4.550 -0.000 0.000 0.280 73 Y C 2.673 178.552 175.900 -0.035 0.000 1.163 73 Y CA 1.590 59.668 58.100 -0.036 0.000 1.135 73 Y CB -0.775 37.654 38.460 -0.052 0.000 0.970 73 Y HN 0.310 nan 8.280 nan 0.000 0.498 74 A N 0.278 123.056 122.820 -0.070 0.000 1.908 74 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 74 A C 2.250 179.806 177.584 -0.047 0.000 1.181 74 A CA 1.963 53.950 52.037 -0.082 0.000 0.627 74 A CB -0.785 18.275 19.000 0.101 0.000 0.818 74 A HN 0.489 nan 8.150 nan 0.000 0.445 75 R N 0.212 120.703 120.500 -0.015 0.000 2.082 75 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 75 R C 2.083 178.359 176.300 -0.040 0.000 1.136 75 R CA 2.163 58.261 56.100 -0.002 0.000 0.935 75 R CB -0.429 29.877 30.300 0.011 0.000 0.842 75 R HN 0.569 nan 8.270 nan 0.000 0.430 76 E N 0.283 120.436 120.200 -0.078 0.000 2.006 76 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 76 E C 1.941 178.430 176.600 -0.185 0.000 0.993 76 E CA 1.408 57.750 56.400 -0.097 0.000 0.808 76 E CB -0.760 28.895 29.700 -0.074 0.000 0.764 76 E HN 0.371 nan 8.360 nan 0.000 0.449 77 E N -0.002 119.961 120.200 -0.396 0.000 2.147 77 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 77 E C 0.885 177.160 176.600 -0.542 0.000 1.005 77 E CA 1.186 57.194 56.400 -0.655 0.000 0.810 77 E CB -0.112 28.773 29.700 -1.358 0.000 0.736 77 E HN 0.184 nan 8.360 nan 0.000 0.460 78 F N -2.023 117.806 119.950 -0.201 0.000 2.781 78 F HA 0.397 4.924 4.527 -0.000 0.000 0.322 78 F C 1.498 177.251 175.800 -0.079 0.000 1.108 78 F CA 0.242 58.169 58.000 -0.122 0.000 1.179 78 F CB 1.101 40.033 39.000 -0.113 0.000 1.072 78 F HN 0.174 nan 8.300 nan 0.000 0.545 79 G N 0.849 109.701 108.800 0.088 0.000 2.212 79 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.266 79 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.266 79 G C 0.349 175.272 174.900 0.039 0.000 0.978 79 G CA 0.609 45.739 45.100 0.049 0.000 0.632 79 G HN 0.894 nan 8.290 nan 0.000 0.537 80 S N -2.698 113.034 115.700 0.053 0.000 2.656 80 S HA 0.653 5.123 4.470 -0.000 0.000 0.265 80 S C -1.336 173.288 174.600 0.040 0.000 1.110 80 S CA -0.167 58.052 58.200 0.031 0.000 0.821 80 S CB 2.204 65.412 63.200 0.013 0.000 1.099 80 S HN 1.433 nan 8.310 nan 0.000 0.471 81 V N 1.618 121.547 119.914 0.026 0.000 2.569 81 V HA 0.558 4.678 4.120 -0.000 0.000 0.301 81 V C -0.865 175.235 176.094 0.010 0.000 1.044 81 V CA -0.535 61.783 62.300 0.030 0.000 0.874 81 V CB 1.729 33.575 31.823 0.038 0.000 1.002 81 V HN 1.034 nan 8.190 nan 0.000 0.424 82 D N 3.015 123.417 120.400 0.002 0.000 2.498 82 D HA 0.274 4.914 4.640 -0.000 0.000 0.223 82 D C 0.689 176.986 176.300 -0.006 0.000 1.125 82 D CA 0.601 54.596 54.000 -0.007 0.000 0.835 82 D CB 2.358 43.147 40.800 -0.018 0.000 1.086 82 D HN 0.713 nan 8.370 nan 0.000 0.510 83 G N 1.057 109.859 108.800 0.002 0.000 2.733 83 G HA2 0.514 4.474 3.960 -0.000 0.000 0.297 83 G HA3 0.514 4.474 3.960 -0.000 0.000 0.297 83 G C -2.109 172.806 174.900 0.026 0.000 1.422 83 G CA -0.511 44.592 45.100 0.005 0.000 0.942 83 G HN 0.006 nan 8.290 nan 0.000 0.510 84 L N 1.779 123.018 121.223 0.027 0.000 2.482 84 L HA 0.725 5.065 4.340 -0.000 0.000 0.269 84 L C -1.275 175.626 176.870 0.051 0.000 0.967 84 L CA -0.764 54.113 54.840 0.061 0.000 0.851 84 L CB 2.173 44.264 42.059 0.054 0.000 1.242 84 L HN 0.367 nan 8.230 nan 0.000 0.404 85 V N 4.883 124.835 119.914 0.065 0.000 2.313 85 V HA 0.465 4.585 4.120 -0.000 0.000 0.278 85 V C -0.066 176.073 176.094 0.075 0.000 1.017 85 V CA -0.622 61.705 62.300 0.045 0.000 0.823 85 V CB 1.083 32.922 31.823 0.027 0.000 1.010 85 V HN 0.718 nan 8.190 nan 0.000 0.443 86 N N 4.622 123.366 118.700 0.074 0.000 2.482 86 N HA 0.141 4.880 4.740 -0.000 0.000 0.242 86 N C 0.764 176.308 175.510 0.056 0.000 1.100 86 N CA 0.194 53.309 53.050 0.108 0.000 0.946 86 N CB 0.574 39.119 38.487 0.096 0.000 1.227 86 N HN 0.770 nan 8.380 nan 0.000 0.508 87 N N 0.987 119.716 118.700 0.049 0.000 2.210 87 N HA 0.025 4.765 4.740 -0.000 0.000 0.203 87 N C -0.213 175.315 175.510 0.030 0.000 1.175 87 N CA -0.212 52.854 53.050 0.028 0.000 0.894 87 N CB 0.512 39.009 38.487 0.016 0.000 1.041 87 N HN 0.282 nan 8.380 nan 0.000 0.506 88 A N 1.329 124.165 122.820 0.026 0.000 2.639 88 A HA 0.488 4.808 4.320 -0.000 0.000 0.295 88 A C 0.529 178.135 177.584 0.037 0.000 1.443 88 A CA 0.118 52.163 52.037 0.013 0.000 1.117 88 A CB -0.690 18.291 19.000 -0.031 0.000 1.098 88 A HN 0.391 nan 8.150 nan 0.000 0.552 89 G N 0.827 109.658 108.800 0.053 0.000 3.140 89 G HA2 0.753 4.713 3.960 -0.000 0.000 0.271 89 G HA3 0.753 4.713 3.960 -0.000 0.000 0.271 89 G C -0.307 174.643 174.900 0.083 0.000 1.370 89 G CA -0.316 44.834 45.100 0.084 0.000 1.014 89 G HN 1.126 nan 8.290 nan 0.000 0.541 90 I N -2.800 117.842 120.570 0.119 0.000 3.466 90 I HA 0.895 5.065 4.170 -0.000 0.000 0.311 90 I C -0.422 175.752 176.117 0.096 0.000 1.155 90 I CA -1.130 60.213 61.300 0.072 0.000 0.959 90 I CB 2.142 40.170 38.000 0.048 0.000 1.332 90 I HN 0.689 nan 8.210 nan 0.000 0.483 91 S N 0.067 115.744 115.700 -0.038 0.000 2.569 91 S HA 0.692 5.162 4.470 -0.000 0.000 0.280 91 S C -0.855 173.675 174.600 -0.116 0.000 1.111 91 S CA -0.501 57.556 58.200 -0.239 0.000 0.887 91 S CB 1.940 64.826 63.200 -0.523 0.000 1.095 91 S HN 0.726 nan 8.310 nan 0.000 0.476 92 T N 1.671 116.161 114.554 -0.106 0.000 2.779 92 T HA 0.662 5.012 4.350 -0.000 0.000 0.280 92 T C 0.476 175.155 174.700 -0.036 0.000 0.987 92 T CA -0.553 61.549 62.100 0.004 0.000 0.966 92 T CB 1.288 70.220 68.868 0.108 0.000 0.933 92 T HN 1.032 nan 8.240 nan 0.000 0.442 93 G N 3.466 112.258 108.800 -0.014 0.000 4.547 93 G HA2 0.522 4.482 3.960 -0.000 0.000 0.301 93 G HA3 0.522 4.482 3.960 -0.000 0.000 0.301 93 G C -0.082 174.828 174.900 0.018 0.000 1.240 93 G CA -0.637 44.453 45.100 -0.017 0.000 0.970 93 G HN 0.701 nan 8.290 nan 0.000 0.574 94 M N -2.202 117.421 119.600 0.038 0.000 2.618 94 M HA 0.698 5.178 4.480 -0.000 0.000 0.281 94 M C -1.405 174.956 176.300 0.102 0.000 1.267 94 M CA -1.062 54.304 55.300 0.109 0.000 0.845 94 M CB 1.417 34.112 32.600 0.160 0.000 1.732 94 M HN -0.172 nan 8.290 nan 0.000 0.461 95 F N 1.615 121.603 119.950 0.064 0.000 2.529 95 F HA 0.193 4.720 4.527 -0.000 0.000 0.365 95 F C 1.592 177.433 175.800 0.068 0.000 1.102 95 F CA -0.255 57.783 58.000 0.062 0.000 1.271 95 F CB 0.583 39.611 39.000 0.047 0.000 1.120 95 F HN 0.679 nan 8.300 nan 0.000 0.579 96 L N 2.845 124.212 121.223 0.239 0.000 2.034 96 L HA -0.303 4.037 4.340 -0.000 0.000 0.217 96 L C 2.298 179.249 176.870 0.134 0.000 1.077 96 L CA 2.264 57.207 54.840 0.172 0.000 0.769 96 L CB -0.371 41.766 42.059 0.129 0.000 0.890 96 L HN 0.844 nan 8.230 nan 0.000 0.435 97 E N -1.938 118.340 120.200 0.130 0.000 2.268 97 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 97 E C 1.682 178.322 176.600 0.067 0.000 0.995 97 E CA 1.503 57.944 56.400 0.069 0.000 0.836 97 E CB -0.343 29.382 29.700 0.041 0.000 0.763 97 E HN 0.418 nan 8.360 nan 0.000 0.491 98 T N 0.562 115.182 114.554 0.110 0.000 2.978 98 T HA -0.072 4.278 4.350 -0.000 0.000 0.262 98 T C 0.574 175.333 174.700 0.099 0.000 1.063 98 T CA 0.370 62.527 62.100 0.095 0.000 1.140 98 T CB -0.028 68.919 68.868 0.132 0.000 0.886 98 T HN 0.275 nan 8.240 nan 0.000 0.470 99 E N 2.225 122.501 120.200 0.127 0.000 2.398 99 E HA 0.141 4.491 4.350 -0.000 0.000 0.263 99 E C -0.211 176.450 176.600 0.102 0.000 1.046 99 E CA -0.409 56.071 56.400 0.132 0.000 0.908 99 E CB 0.532 30.346 29.700 0.190 0.000 0.963 99 E HN 0.328 nan 8.360 nan 0.000 0.431 100 S N 2.062 117.824 115.700 0.104 0.000 2.554 100 S HA 0.109 4.578 4.470 -0.000 0.000 0.278 100 S C 1.239 175.903 174.600 0.106 0.000 1.242 100 S CA -0.393 57.855 58.200 0.081 0.000 1.051 100 S CB 1.578 64.821 63.200 0.072 0.000 0.986 100 S HN 0.552 nan 8.310 nan 0.000 0.502 101 V N -0.241 119.710 119.914 0.061 0.000 2.688 101 V HA -0.127 3.993 4.120 -0.000 0.000 0.256 101 V C 1.904 178.075 176.094 0.129 0.000 1.084 101 V CA 1.736 64.079 62.300 0.072 0.000 1.103 101 V CB -1.429 30.396 31.823 0.003 0.000 0.688 101 V HN 0.825 nan 8.190 nan 0.000 0.480 102 E N 0.700 120.959 120.200 0.098 0.000 2.051 102 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 102 E C 2.434 179.100 176.600 0.111 0.000 0.991 102 E CA 1.574 58.029 56.400 0.091 0.000 0.799 102 E CB -0.332 29.407 29.700 0.065 0.000 0.748 102 E HN 0.602 nan 8.360 nan 0.000 0.449 103 R N -0.816 119.759 120.500 0.125 0.000 2.090 103 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 103 R C 2.060 178.447 176.300 0.145 0.000 1.110 103 R CA 0.681 56.851 56.100 0.117 0.000 0.973 103 R CB -0.233 30.129 30.300 0.103 0.000 0.869 103 R HN 0.176 nan 8.270 nan 0.000 0.440 104 F N 1.526 121.505 119.950 0.048 0.000 2.095 104 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 104 F C 2.265 178.092 175.800 0.045 0.000 1.104 104 F CA 1.733 59.763 58.000 0.049 0.000 1.232 104 F CB 0.013 39.037 39.000 0.040 0.000 0.987 104 F HN -0.074 nan 8.300 nan 0.000 0.475 105 R N -0.102 120.566 120.500 0.281 0.000 2.091 105 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 105 R C 2.186 178.531 176.300 0.074 0.000 1.136 105 R CA 1.678 57.881 56.100 0.172 0.000 0.959 105 R CB -0.524 29.862 30.300 0.143 0.000 0.856 105 R HN 0.152 nan 8.270 nan 0.000 0.437 106 K N 0.964 121.404 120.400 0.066 0.000 2.002 106 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 106 K C 1.947 178.557 176.600 0.015 0.000 1.048 106 K CA 1.375 57.688 56.287 0.043 0.000 0.930 106 K CB -0.389 32.140 32.500 0.049 0.000 0.714 106 K HN -0.052 nan 8.250 nan 0.000 0.438 107 V N 0.086 119.991 119.914 -0.016 0.000 2.255 107 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 107 V C 2.332 178.381 176.094 -0.076 0.000 1.051 107 V CA 1.888 64.164 62.300 -0.039 0.000 1.018 107 V CB -0.501 31.277 31.823 -0.075 0.000 0.641 107 V HN 0.161 nan 8.190 nan 0.000 0.445 108 V N 0.142 119.961 119.914 -0.159 0.000 2.255 108 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 108 V C 2.582 178.658 176.094 -0.030 0.000 1.051 108 V CA 2.457 64.677 62.300 -0.133 0.000 1.018 108 V CB -0.700 31.034 31.823 -0.148 0.000 0.641 108 V HN 0.691 nan 8.190 nan 0.000 0.445 109 E N 0.374 120.577 120.200 0.004 0.000 2.097 109 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 109 E C 1.869 178.503 176.600 0.057 0.000 1.000 109 E CA 2.186 58.611 56.400 0.041 0.000 0.804 109 E CB -0.310 29.420 29.700 0.049 0.000 0.740 109 E HN 0.655 nan 8.360 nan 0.000 0.454 110 I N -0.056 120.541 120.570 0.044 0.000 2.296 110 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 110 I C 1.873 178.026 176.117 0.060 0.000 1.087 110 I CA 0.808 62.143 61.300 0.058 0.000 1.393 110 I CB -0.374 37.654 38.000 0.045 0.000 1.093 110 I HN 0.073 nan 8.210 nan 0.000 0.421 111 N N 0.567 119.286 118.700 0.032 0.000 2.309 111 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 111 N C 1.419 176.928 175.510 -0.001 0.000 1.018 111 N CA 1.152 54.207 53.050 0.008 0.000 0.876 111 N CB 0.061 38.526 38.487 -0.037 0.000 0.972 111 N HN 0.228 nan 8.380 nan 0.000 0.434 112 L N -0.779 120.449 121.223 0.009 0.000 2.783 112 L HA 0.209 4.549 4.340 -0.000 0.000 0.174 112 L C 1.811 178.726 176.870 0.075 0.000 1.235 112 L CA 1.115 55.967 54.840 0.021 0.000 0.862 112 L CB -0.937 41.116 42.059 -0.010 0.000 1.249 112 L HN -0.099 nan 8.230 nan 0.000 0.518 113 T N 0.298 114.897 114.554 0.075 0.000 2.685 113 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 113 T C 1.656 176.480 174.700 0.207 0.000 1.034 113 T CA 1.522 63.702 62.100 0.133 0.000 1.149 113 T CB -1.095 67.835 68.868 0.104 0.000 0.860 113 T HN 0.592 nan 8.240 nan 0.000 0.449 114 G N 1.333 110.236 108.800 0.172 0.000 2.586 114 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 114 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 114 G C 1.788 176.828 174.900 0.232 0.000 1.216 114 G CA 1.353 46.595 45.100 0.236 0.000 0.786 114 G HN 0.524 nan 8.290 nan 0.000 0.583 115 V N 0.117 120.129 119.914 0.163 0.000 2.469 115 V HA -0.139 3.981 4.120 -0.000 0.000 0.251 115 V C 2.329 178.407 176.094 -0.025 0.000 1.064 115 V CA 2.388 64.740 62.300 0.086 0.000 1.066 115 V CB -0.579 31.280 31.823 0.060 0.000 0.667 115 V HN 0.325 nan 8.190 nan 0.000 0.461 116 F N 1.383 121.283 119.950 -0.084 0.000 2.069 116 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 116 F C 1.968 177.632 175.800 -0.226 0.000 1.113 116 F CA 2.515 60.442 58.000 -0.121 0.000 1.214 116 F CB -0.492 38.467 39.000 -0.069 0.000 0.978 116 F HN 0.236 nan 8.300 nan 0.000 0.474 117 I N 0.557 120.897 120.570 -0.383 0.000 2.208 117 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 117 I C 2.833 178.238 176.117 -1.187 0.000 1.097 117 I CA 1.443 62.338 61.300 -0.674 0.000 1.363 117 I CB -1.546 36.291 38.000 -0.272 0.000 1.051 117 I HN 0.346 nan 8.210 nan 0.000 0.413 118 G N 0.783 108.639 108.800 -1.573 0.000 2.469 118 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 118 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 118 G C 1.741 175.956 174.900 -1.142 0.000 1.150 118 G CA 0.837 44.449 45.100 -2.480 0.000 0.763 118 G HN 0.239 nan 8.290 nan 0.000 0.561 119 M N 0.145 119.319 119.600 -0.710 0.000 2.067 119 M HA -0.013 4.467 4.480 -0.000 0.000 0.260 119 M C 2.564 178.590 176.300 -0.456 0.000 1.069 119 M CA 1.784 56.814 55.300 -0.451 0.000 1.117 119 M CB -0.269 32.151 32.600 -0.300 0.000 1.334 119 M HN 0.254 nan 8.290 nan 0.000 0.407 120 K N -0.409 119.613 120.400 -0.630 0.000 2.211 120 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 120 K C 1.424 177.796 176.600 -0.379 0.000 1.047 120 K CA 1.686 57.646 56.287 -0.545 0.000 0.935 120 K CB 0.007 31.991 32.500 -0.860 0.000 0.728 120 K HN 0.276 nan 8.250 nan 0.000 0.452 121 T N 0.010 114.306 114.554 -0.429 0.000 2.901 121 T HA -0.033 4.317 4.350 -0.000 0.000 0.252 121 T C 1.633 176.222 174.700 -0.184 0.000 1.035 121 T CA 0.784 62.716 62.100 -0.280 0.000 1.142 121 T CB 0.106 68.793 68.868 -0.302 0.000 0.869 121 T HN 0.030 nan 8.240 nan 0.000 0.442 122 V N 1.444 121.226 119.914 -0.219 0.000 3.217 122 V HA 0.064 4.184 4.120 -0.000 0.000 0.264 122 V C 2.082 178.116 176.094 -0.100 0.000 1.135 122 V CA 0.627 62.858 62.300 -0.116 0.000 1.142 122 V CB -0.639 31.127 31.823 -0.096 0.000 0.754 122 V HN 0.467 nan 8.190 nan 0.000 0.484 123 I N 0.920 121.411 120.570 -0.131 0.000 2.151 123 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 123 I C -0.182 175.896 176.117 -0.065 0.000 1.080 123 I CA 1.968 63.210 61.300 -0.097 0.000 1.339 123 I CB -1.335 36.599 38.000 -0.109 0.000 1.039 123 I HN 0.395 nan 8.210 nan 0.000 0.409 124 P HA -0.091 nan 4.420 nan 0.000 0.217 124 P C 1.494 178.777 177.300 -0.028 0.000 1.151 124 P CA 1.564 64.640 63.100 -0.039 0.000 0.828 124 P CB -0.029 31.648 31.700 -0.037 0.000 0.788 125 A N -0.308 122.496 122.820 -0.027 0.000 1.917 125 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 125 A C 2.097 179.674 177.584 -0.012 0.000 1.182 125 A CA 2.271 54.301 52.037 -0.012 0.000 0.633 125 A CB -1.542 17.457 19.000 -0.003 0.000 0.819 125 A HN 0.153 nan 8.150 nan 0.000 0.448 126 M N -1.927 117.661 119.600 -0.021 0.000 2.506 126 M HA 0.018 4.498 4.480 -0.000 0.000 0.260 126 M C 1.955 178.245 176.300 -0.017 0.000 1.104 126 M CA 1.049 56.339 55.300 -0.018 0.000 1.112 126 M CB -0.050 32.535 32.600 -0.024 0.000 1.401 126 M HN 0.199 nan 8.290 nan 0.000 0.473 127 K N 0.877 121.265 120.400 -0.020 0.000 2.057 127 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 127 K C 1.440 178.033 176.600 -0.011 0.000 1.050 127 K CA 1.386 57.663 56.287 -0.017 0.000 0.935 127 K CB -0.101 32.388 32.500 -0.019 0.000 0.715 127 K HN 0.102 nan 8.250 nan 0.000 0.439 128 D N -0.415 119.978 120.400 -0.011 0.000 2.178 128 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 128 D C 1.226 177.523 176.300 -0.005 0.000 0.980 128 D CA 1.140 55.136 54.000 -0.007 0.000 0.842 128 D CB 0.080 40.877 40.800 -0.005 0.000 0.948 128 D HN 0.277 nan 8.370 nan 0.000 0.472 129 A N -0.760 122.057 122.820 -0.006 0.000 2.251 129 A HA 0.431 4.751 4.320 -0.000 0.000 0.209 129 A C 1.532 179.112 177.584 -0.005 0.000 1.187 129 A CA 0.793 52.827 52.037 -0.005 0.000 0.823 129 A CB -0.350 18.647 19.000 -0.005 0.000 0.846 129 A HN 0.286 nan 8.150 nan 0.000 0.486 130 G N -1.354 107.443 108.800 -0.006 0.000 2.298 130 G HA2 0.344 4.304 3.960 -0.000 0.000 0.287 130 G HA3 0.344 4.304 3.960 -0.000 0.000 0.287 130 G C 0.943 175.841 174.900 -0.004 0.000 1.075 130 G CA 0.441 45.538 45.100 -0.004 0.000 0.960 130 G HN 2.410 nan 8.290 nan 0.000 0.502 131 G N -2.308 106.488 108.800 -0.006 0.000 2.539 131 G HA2 0.630 4.590 3.960 -0.000 0.000 0.686 131 G HA3 0.630 4.590 3.960 -0.000 0.000 0.686 131 G C 0.472 175.367 174.900 -0.009 0.000 1.258 131 G CA 0.725 45.821 45.100 -0.006 0.000 0.846 131 G HN 2.470 nan 8.290 nan 0.000 0.647 132 G N -1.434 107.360 108.800 -0.011 0.000 2.561 132 G HA2 0.902 4.862 3.960 -0.000 0.000 0.310 132 G HA3 0.902 4.862 3.960 -0.000 0.000 0.310 132 G C -0.943 173.949 174.900 -0.013 0.000 1.292 132 G CA 0.794 45.887 45.100 -0.012 0.000 0.811 132 G HN 1.950 nan 8.290 nan 0.000 0.482 133 S N -0.629 115.062 115.700 -0.015 0.000 2.649 133 S HA 0.592 5.062 4.470 -0.000 0.000 0.274 133 S C -1.159 173.431 174.600 -0.017 0.000 1.176 133 S CA -0.551 57.639 58.200 -0.016 0.000 0.988 133 S CB 0.544 63.737 63.200 -0.011 0.000 1.071 133 S HN 0.529 nan 8.310 nan 0.000 0.478 134 I N 4.485 125.040 120.570 -0.025 0.000 2.355 134 I HA 0.452 4.622 4.170 -0.000 0.000 0.288 134 I C -0.740 175.360 176.117 -0.028 0.000 0.999 134 I CA -0.815 60.469 61.300 -0.027 0.000 1.163 134 I CB 1.874 39.847 38.000 -0.045 0.000 1.316 134 I HN 0.284 nan 8.210 nan 0.000 0.454 135 V N 6.375 126.277 119.914 -0.021 0.000 2.326 135 V HA 0.290 4.410 4.120 -0.000 0.000 0.281 135 V C -0.204 175.870 176.094 -0.033 0.000 1.015 135 V CA -0.786 61.496 62.300 -0.030 0.000 0.823 135 V CB 1.133 32.942 31.823 -0.023 0.000 1.009 135 V HN 0.613 nan 8.190 nan 0.000 0.436 136 N N 5.181 123.847 118.700 -0.057 0.000 2.408 136 N HA 0.352 5.092 4.740 -0.000 0.000 0.257 136 N C -0.395 175.045 175.510 -0.115 0.000 1.064 136 N CA -0.461 52.550 53.050 -0.065 0.000 0.952 136 N CB 1.757 40.200 38.487 -0.073 0.000 1.093 136 N HN 0.402 nan 8.380 nan 0.000 0.490 137 I N 1.507 122.024 120.570 -0.088 0.000 2.329 137 I HA 0.056 4.226 4.170 -0.000 0.000 0.295 137 I C 1.340 177.367 176.117 -0.150 0.000 1.109 137 I CA 0.288 61.521 61.300 -0.112 0.000 1.297 137 I CB -0.287 37.686 38.000 -0.045 0.000 1.433 137 I HN 0.368 nan 8.210 nan 0.000 0.509 138 S N 4.778 120.301 115.700 -0.295 0.000 2.414 138 S HA 0.593 5.063 4.470 -0.000 0.000 0.267 138 S C 0.280 174.790 174.600 -0.149 0.000 1.165 138 S CA -0.163 57.863 58.200 -0.290 0.000 1.028 138 S CB 1.284 64.190 63.200 -0.490 0.000 1.154 138 S HN 0.717 nan 8.310 nan 0.000 0.472 139 S N -1.850 113.829 115.700 -0.035 0.000 2.705 139 S HA 0.654 5.124 4.470 -0.000 0.000 0.280 139 S C 0.575 175.277 174.600 0.170 0.000 1.174 139 S CA 0.105 58.372 58.200 0.112 0.000 0.823 139 S CB 0.596 63.905 63.200 0.182 0.000 1.162 139 S HN 0.992 nan 8.310 nan 0.000 0.487 140 A N 0.911 123.848 122.820 0.194 0.000 2.015 140 A HA 0.273 4.593 4.320 -0.000 0.000 0.219 140 A C 2.185 179.772 177.584 0.005 0.000 1.163 140 A CA 1.885 53.990 52.037 0.113 0.000 0.646 140 A CB -1.429 17.715 19.000 0.239 0.000 0.806 140 A HN 1.376 nan 8.150 nan 0.000 0.448 141 A N -0.630 122.245 122.820 0.092 0.000 2.070 141 A HA 0.155 4.475 4.320 -0.000 0.000 0.220 141 A C 2.123 179.753 177.584 0.077 0.000 1.159 141 A CA 1.607 53.717 52.037 0.122 0.000 0.656 141 A CB -0.857 18.270 19.000 0.211 0.000 0.800 141 A HN 0.699 nan 8.150 nan 0.000 0.453 142 G N -1.241 107.451 108.800 -0.180 0.000 2.777 142 G HA2 0.214 4.174 3.960 -0.000 0.000 0.211 142 G HA3 0.214 4.174 3.960 -0.000 0.000 0.211 142 G C 1.205 175.324 174.900 -1.302 0.000 1.149 142 G CA 0.353 45.007 45.100 -0.743 0.000 0.785 142 G HN 0.424 nan 8.290 nan 0.000 0.536 143 L N -0.356 120.478 121.223 -0.649 0.000 2.590 143 L HA 0.465 4.805 4.340 -0.000 0.000 0.227 143 L C 0.964 177.742 176.870 -0.153 0.000 1.099 143 L CA 0.141 54.633 54.840 -0.579 0.000 0.872 143 L CB -0.063 41.727 42.059 -0.447 0.000 1.088 143 L HN 0.370 nan 8.230 nan 0.000 0.479 144 M N -3.155 116.537 119.600 0.155 0.000 3.419 144 M HA 0.543 5.023 4.480 -0.000 0.000 0.287 144 M C -0.584 175.919 176.300 0.339 0.000 1.333 144 M CA -0.730 54.738 55.300 0.279 0.000 0.843 144 M CB 1.322 33.921 32.600 -0.002 0.000 1.686 144 M HN -0.199 nan 8.290 nan 0.000 0.491 145 G N 2.036 110.916 108.800 0.132 0.000 2.448 145 G HA2 0.561 4.521 3.960 -0.000 0.000 0.309 145 G HA3 0.561 4.521 3.960 -0.000 0.000 0.309 145 G C -0.944 173.957 174.900 0.001 0.000 1.027 145 G CA -0.507 44.622 45.100 0.048 0.000 1.104 145 G HN 0.549 nan 8.290 nan 0.000 0.428 146 L N 2.768 124.005 121.223 0.022 0.000 2.257 146 L HA 0.436 4.776 4.340 -0.000 0.000 0.290 146 L C 1.067 177.929 176.870 -0.013 0.000 1.044 146 L CA -0.756 54.066 54.840 -0.031 0.000 0.810 146 L CB 1.405 43.450 42.059 -0.024 0.000 1.193 146 L HN 0.584 nan 8.230 nan 0.000 0.425 147 A N 4.286 127.079 122.820 -0.044 0.000 2.520 147 A HA 0.277 4.597 4.320 -0.000 0.000 0.235 147 A C 1.124 178.625 177.584 -0.138 0.000 1.065 147 A CA 0.025 52.005 52.037 -0.095 0.000 0.764 147 A CB 0.061 18.997 19.000 -0.107 0.000 1.002 147 A HN 0.965 nan 8.150 nan 0.000 0.502 148 L N -0.162 120.912 121.223 -0.247 0.000 4.937 148 L HA -0.276 4.064 4.340 -0.000 0.000 0.422 148 L C 1.549 178.389 176.870 -0.050 0.000 1.059 148 L CA 1.194 55.889 54.840 -0.241 0.000 1.111 148 L CB -2.707 39.186 42.059 -0.277 0.000 2.033 148 L HN 0.996 nan 8.230 nan 0.000 0.708 149 T N -5.099 109.476 114.554 0.033 0.000 3.022 149 T HA 0.187 4.537 4.350 -0.000 0.000 0.250 149 T C 1.251 176.054 174.700 0.172 0.000 1.060 149 T CA 0.807 62.997 62.100 0.149 0.000 1.013 149 T CB 1.194 70.224 68.868 0.269 0.000 0.982 149 T HN 0.377 nan 8.240 nan 0.000 0.508 150 S N 2.398 118.178 115.700 0.133 0.000 4.143 150 S HA -0.376 4.094 4.470 -0.000 0.000 0.538 150 S C 2.020 176.713 174.600 0.155 0.000 0.987 150 S CA 3.475 61.786 58.200 0.185 0.000 3.441 150 S CB -1.538 61.800 63.200 0.230 0.000 2.297 150 S HN 1.033 nan 8.310 nan 0.000 0.472 151 S N 0.116 115.843 115.700 0.044 0.000 2.387 151 S HA -0.202 4.268 4.470 -0.000 0.000 0.230 151 S C 1.643 176.118 174.600 -0.209 0.000 1.035 151 S CA 2.058 59.976 58.200 -0.471 0.000 1.014 151 S CB -0.942 61.831 63.200 -0.711 0.000 0.836 151 S HN 0.750 nan 8.310 nan 0.000 0.466 152 Y N 3.039 123.273 120.300 -0.111 0.000 2.145 152 Y HA 0.076 4.626 4.550 -0.000 0.000 0.286 152 Y C 2.505 178.412 175.900 0.012 0.000 1.145 152 Y CA 1.105 59.177 58.100 -0.046 0.000 1.148 152 Y CB -1.051 37.403 38.460 -0.010 0.000 0.981 152 Y HN 0.252 nan 8.280 nan 0.000 0.507 153 G N -0.213 108.622 108.800 0.059 0.000 2.414 153 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 153 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 153 G C 1.880 176.858 174.900 0.131 0.000 1.188 153 G CA 1.089 46.245 45.100 0.093 0.000 0.783 153 G HN 0.602 nan 8.290 nan 0.000 0.537 154 A N 1.322 124.189 122.820 0.078 0.000 1.927 154 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 154 A C 2.737 180.354 177.584 0.056 0.000 1.185 154 A CA 3.121 55.207 52.037 0.082 0.000 0.639 154 A CB -0.877 18.189 19.000 0.109 0.000 0.820 154 A HN 0.854 nan 8.150 nan 0.000 0.451 155 S N -1.176 114.479 115.700 -0.075 0.000 2.428 155 S HA -0.047 4.423 4.470 -0.000 0.000 0.230 155 S C 1.700 176.246 174.600 -0.089 0.000 1.014 155 S CA 1.111 59.255 58.200 -0.094 0.000 0.957 155 S CB -0.091 63.013 63.200 -0.159 0.000 0.784 155 S HN 0.423 nan 8.310 nan 0.000 0.499 156 K N 0.433 120.750 120.400 -0.138 0.000 2.228 156 K HA 0.099 4.419 4.320 -0.000 0.000 0.202 156 K C 1.342 177.897 176.600 -0.076 0.000 1.051 156 K CA 0.553 56.735 56.287 -0.174 0.000 0.960 156 K CB -0.442 31.868 32.500 -0.316 0.000 0.743 156 K HN 0.568 nan 8.250 nan 0.000 0.458 157 W N 1.000 122.259 121.300 -0.069 0.000 2.409 157 W HA 0.001 4.661 4.660 0.000 0.000 0.299 157 W C 2.312 178.819 176.519 -0.020 0.000 1.203 157 W CA 1.512 58.842 57.345 -0.024 0.000 1.298 157 W CB -0.881 28.565 29.460 -0.024 0.000 1.127 157 W HN 0.187 nan 8.180 nan 0.000 0.528 158 G N 0.065 108.974 108.800 0.181 0.000 2.440 158 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 158 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 158 G C 1.446 176.371 174.900 0.041 0.000 1.154 158 G CA 1.741 46.896 45.100 0.091 0.000 0.767 158 G HN 0.131 nan 8.290 nan 0.000 0.552 159 V N 0.726 120.641 119.914 0.002 0.000 2.427 159 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 159 V C 2.735 178.807 176.094 -0.036 0.000 1.051 159 V CA 2.081 64.364 62.300 -0.028 0.000 1.048 159 V CB -0.471 31.312 31.823 -0.067 0.000 0.666 159 V HN 0.454 nan 8.190 nan 0.000 0.456 160 R N 0.631 121.109 120.500 -0.036 0.000 2.073 160 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 160 R C 2.346 178.646 176.300 -0.001 0.000 1.134 160 R CA 1.911 58.001 56.100 -0.016 0.000 0.952 160 R CB -0.819 29.445 30.300 -0.059 0.000 0.850 160 R HN 0.473 nan 8.270 nan 0.000 0.433 161 G N 1.019 109.834 108.800 0.025 0.000 2.421 161 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 161 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 161 G C 1.322 176.237 174.900 0.026 0.000 1.171 161 G CA 0.676 45.800 45.100 0.040 0.000 0.775 161 G HN 0.323 nan 8.290 nan 0.000 0.543 162 L N 1.002 122.240 121.223 0.024 0.000 2.265 162 L HA 0.036 4.376 4.340 -0.000 0.000 0.215 162 L C 2.840 179.719 176.870 0.015 0.000 1.117 162 L CA 1.647 56.503 54.840 0.027 0.000 0.782 162 L CB -0.150 41.934 42.059 0.041 0.000 0.914 162 L HN 0.146 nan 8.230 nan 0.000 0.441 163 S N -0.787 114.913 115.700 -0.001 0.000 2.387 163 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 163 S C 1.891 176.484 174.600 -0.012 0.000 1.026 163 S CA 1.141 59.332 58.200 -0.015 0.000 0.972 163 S CB -0.074 63.108 63.200 -0.030 0.000 0.814 163 S HN 0.448 nan 8.310 nan 0.000 0.477 164 K N 1.050 121.448 120.400 -0.004 0.000 2.031 164 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 164 K C 2.062 178.659 176.600 -0.005 0.000 1.049 164 K CA 1.153 57.436 56.287 -0.007 0.000 0.939 164 K CB -0.388 32.110 32.500 -0.002 0.000 0.717 164 K HN 0.330 nan 8.250 nan 0.000 0.438 165 L N -0.970 120.256 121.223 0.004 0.000 2.201 165 L HA 0.083 4.423 4.340 -0.000 0.000 0.212 165 L C 2.189 179.062 176.870 0.004 0.000 1.105 165 L CA 1.608 56.452 54.840 0.006 0.000 0.775 165 L CB -0.862 41.205 42.059 0.013 0.000 0.913 165 L HN -0.054 nan 8.230 nan 0.000 0.440 166 A N 0.570 123.392 122.820 0.003 0.000 1.873 166 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 166 A C 2.575 180.150 177.584 -0.016 0.000 1.186 166 A CA 1.759 53.794 52.037 -0.004 0.000 0.616 166 A CB -1.161 17.834 19.000 -0.009 0.000 0.823 166 A HN 0.575 nan 8.150 nan 0.000 0.442 167 A N 0.037 122.844 122.820 -0.020 0.000 1.908 167 A HA -0.073 4.246 4.320 -0.000 0.000 0.218 167 A C 2.371 179.939 177.584 -0.027 0.000 1.181 167 A CA 2.401 54.421 52.037 -0.029 0.000 0.627 167 A CB -1.304 17.674 19.000 -0.036 0.000 0.818 167 A HN 1.258 nan 8.150 nan 0.000 0.445 168 V N -1.930 117.972 119.914 -0.020 0.000 2.515 168 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 168 V C 1.799 177.886 176.094 -0.012 0.000 1.058 168 V CA 2.403 64.692 62.300 -0.017 0.000 1.064 168 V CB -0.760 31.055 31.823 -0.012 0.000 0.675 168 V HN 0.622 nan 8.190 nan 0.000 0.461 169 E N 0.775 120.970 120.200 -0.009 0.000 2.076 169 E HA 0.063 4.413 4.350 -0.000 0.000 0.190 169 E C 1.981 178.575 176.600 -0.011 0.000 0.979 169 E CA 1.389 57.785 56.400 -0.007 0.000 0.807 169 E CB -0.159 29.540 29.700 -0.003 0.000 0.761 169 E HN 0.609 nan 8.360 nan 0.000 0.454 170 L N 0.279 121.492 121.223 -0.016 0.000 2.592 170 L HA 0.194 4.534 4.340 -0.000 0.000 0.227 170 L C 2.172 179.033 176.870 -0.015 0.000 1.127 170 L CA -0.041 54.788 54.840 -0.018 0.000 0.884 170 L CB -0.056 41.988 42.059 -0.026 0.000 1.065 170 L HN 0.143 nan 8.230 nan 0.000 0.457 171 G N 1.105 109.896 108.800 -0.015 0.000 2.491 171 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 171 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 171 G C 1.685 176.585 174.900 0.001 0.000 1.180 171 G CA 1.615 46.708 45.100 -0.012 0.000 0.774 171 G HN 0.440 nan 8.290 nan 0.000 0.562 172 T N -1.403 113.152 114.554 0.002 0.000 2.929 172 T HA -0.057 4.293 4.350 -0.000 0.000 0.271 172 T C 1.507 176.210 174.700 0.004 0.000 1.085 172 T CA 1.538 63.642 62.100 0.006 0.000 1.125 172 T CB -0.094 68.777 68.868 0.004 0.000 0.874 172 T HN 0.226 nan 8.240 nan 0.000 0.494 173 D N 1.231 121.630 120.400 -0.002 0.000 2.328 173 D HA 0.154 4.794 4.640 -0.000 0.000 0.221 173 D C 0.792 177.090 176.300 -0.004 0.000 1.072 173 D CA -0.057 53.940 54.000 -0.005 0.000 0.850 173 D CB 0.026 40.819 40.800 -0.011 0.000 0.922 173 D HN 0.404 nan 8.370 nan 0.000 0.516 174 R N -0.220 120.281 120.500 0.002 0.000 3.953 174 R HA -0.167 4.172 4.340 -0.000 0.000 0.340 174 R C -0.102 176.197 176.300 -0.003 0.000 1.195 174 R CA 0.450 56.553 56.100 0.005 0.000 0.929 174 R CB -1.851 28.453 30.300 0.008 0.000 1.402 174 R HN 0.276 nan 8.270 nan 0.000 0.540 175 I N 1.238 121.802 120.570 -0.011 0.000 2.342 175 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 175 I C 0.452 176.555 176.117 -0.022 0.000 1.010 175 I CA -0.310 60.979 61.300 -0.019 0.000 1.308 175 I CB 1.280 39.264 38.000 -0.027 0.000 1.400 175 I HN -0.016 nan 8.210 nan 0.000 0.488 176 R N 5.438 125.924 120.500 -0.023 0.000 2.288 176 R HA 0.556 4.896 4.340 -0.000 0.000 0.326 176 R C -1.252 175.028 176.300 -0.032 0.000 0.959 176 R CA -0.615 55.468 56.100 -0.028 0.000 0.834 176 R CB 1.869 32.155 30.300 -0.023 0.000 1.157 176 R HN 0.355 nan 8.270 nan 0.000 0.470 177 V N 3.417 123.309 119.914 -0.036 0.000 2.370 177 V HA 0.422 4.541 4.120 -0.000 0.000 0.283 177 V C -0.248 175.823 176.094 -0.037 0.000 1.023 177 V CA -0.846 61.432 62.300 -0.037 0.000 0.857 177 V CB 1.428 33.229 31.823 -0.037 0.000 0.985 177 V HN 0.809 nan 8.190 nan 0.000 0.443 178 N N 1.688 120.365 118.700 -0.038 0.000 2.571 178 N HA 0.753 5.493 4.740 -0.000 0.000 0.273 178 N C -1.089 174.389 175.510 -0.052 0.000 1.340 178 N CA -0.805 52.224 53.050 -0.035 0.000 0.789 178 N CB 2.240 40.709 38.487 -0.029 0.000 1.514 178 N HN 0.755 nan 8.380 nan 0.000 0.499 179 S N -0.532 115.136 115.700 -0.054 0.000 2.500 179 S HA 0.679 5.149 4.470 -0.000 0.000 0.301 179 S C -0.918 173.568 174.600 -0.190 0.000 1.092 179 S CA -0.705 57.397 58.200 -0.165 0.000 1.030 179 S CB 1.260 64.324 63.200 -0.227 0.000 1.031 179 S HN 0.254 nan 8.310 nan 0.000 0.483 180 V N 3.973 123.728 119.914 -0.265 0.000 2.427 180 V HA 0.430 4.550 4.120 -0.000 0.000 0.286 180 V C -0.438 175.471 176.094 -0.308 0.000 1.034 180 V CA -0.523 61.683 62.300 -0.157 0.000 0.893 180 V CB 1.084 32.862 31.823 -0.076 0.000 0.982 180 V HN 0.955 nan 8.190 nan 0.000 0.452 181 H N 4.654 123.706 119.070 -0.030 0.000 2.736 181 H HA 0.334 4.890 4.556 -0.000 0.000 0.271 181 H C -2.689 172.650 175.328 0.019 0.000 1.184 181 H CA -1.791 54.242 56.048 -0.025 0.000 1.378 181 H CB 1.708 31.431 29.762 -0.066 0.000 1.428 181 H HN 0.441 nan 8.280 nan 0.000 0.500 182 P HA 0.115 nan 4.420 nan 0.000 0.277 182 P C 0.796 178.186 177.300 0.149 0.000 1.240 182 P CA -0.114 63.044 63.100 0.097 0.000 0.798 182 P CB 1.503 33.233 31.700 0.051 0.000 0.979 183 G N 1.584 110.460 108.800 0.127 0.000 3.372 183 G HA2 0.263 4.223 3.960 -0.000 0.000 0.178 183 G HA3 0.263 4.223 3.960 -0.000 0.000 0.178 183 G C -0.279 174.596 174.900 -0.042 0.000 1.817 183 G CA -0.203 45.008 45.100 0.185 0.000 0.996 183 G HN 0.325 nan 8.290 nan 0.000 0.559 184 M N 2.119 121.490 119.600 -0.381 0.000 2.108 184 M HA 0.340 4.820 4.480 -0.000 0.000 0.347 184 M C -0.502 175.598 176.300 -0.333 0.000 1.326 184 M CA 0.029 55.002 55.300 -0.544 0.000 1.126 184 M CB 0.312 32.220 32.600 -1.154 0.000 1.606 184 M HN 0.168 nan 8.290 nan 0.000 0.462 185 T N 3.175 117.606 114.554 -0.205 0.000 2.895 185 T HA 0.374 4.724 4.350 -0.000 0.000 0.283 185 T C -0.679 173.962 174.700 -0.098 0.000 1.014 185 T CA -0.426 61.604 62.100 -0.118 0.000 1.037 185 T CB 1.220 70.038 68.868 -0.083 0.000 1.006 185 T HN 0.439 nan 8.240 nan 0.000 0.468 186 Y N 2.034 122.258 120.300 -0.127 0.000 2.365 186 Y HA 0.545 5.095 4.550 -0.000 0.000 0.340 186 Y C -0.406 175.450 175.900 -0.074 0.000 1.016 186 Y CA -0.251 57.786 58.100 -0.104 0.000 1.196 186 Y CB 0.464 38.874 38.460 -0.084 0.000 1.167 186 Y HN 0.568 nan 8.280 nan 0.000 0.509 187 T N 8.993 123.122 114.554 -0.707 0.000 2.916 187 T HA 0.244 4.594 4.350 -0.000 0.000 0.305 187 T C -2.091 172.299 174.700 -0.517 0.000 1.119 187 T CA -1.372 60.344 62.100 -0.640 0.000 1.008 187 T CB 2.109 70.795 68.868 -0.304 0.000 1.129 187 T HN 0.436 nan 8.240 nan 0.000 0.480 188 P HA -0.195 nan 4.420 nan 0.000 0.218 188 P C 1.504 178.740 177.300 -0.107 0.000 1.146 188 P CA 1.047 64.041 63.100 -0.176 0.000 0.820 188 P CB 0.134 31.765 31.700 -0.116 0.000 0.778 189 M N 0.909 120.434 119.600 -0.125 0.000 2.081 189 M HA -0.086 4.394 4.480 -0.000 0.000 0.261 189 M C 2.191 178.449 176.300 -0.069 0.000 1.075 189 M CA 2.769 58.019 55.300 -0.083 0.000 1.133 189 M CB -1.914 30.634 32.600 -0.088 0.000 1.330 189 M HN 0.051 nan 8.290 nan 0.000 0.414 190 T N -0.466 114.031 114.554 -0.096 0.000 2.737 190 T HA -0.117 4.232 4.350 -0.000 0.000 0.269 190 T C 1.911 176.609 174.700 -0.003 0.000 1.040 190 T CA 2.128 64.190 62.100 -0.063 0.000 1.142 190 T CB -0.971 67.843 68.868 -0.090 0.000 0.861 190 T HN 0.400 nan 8.240 nan 0.000 0.456 191 A N 1.909 124.740 122.820 0.017 0.000 1.873 191 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 191 A C 2.324 179.938 177.584 0.049 0.000 1.193 191 A CA 2.030 54.124 52.037 0.096 0.000 0.629 191 A CB -0.923 18.161 19.000 0.140 0.000 0.826 191 A HN 0.727 nan 8.150 nan 0.000 0.447 192 E N -1.519 118.692 120.200 0.018 0.000 2.051 192 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 192 E C 1.833 178.442 176.600 0.015 0.000 0.991 192 E CA 1.404 57.811 56.400 0.012 0.000 0.799 192 E CB -0.330 29.368 29.700 -0.003 0.000 0.748 192 E HN 0.513 nan 8.360 nan 0.000 0.449 193 T N -1.157 113.401 114.554 0.007 0.000 3.228 193 T HA 0.027 4.377 4.350 -0.000 0.000 0.261 193 T C 1.082 175.800 174.700 0.030 0.000 1.171 193 T CA 0.960 63.068 62.100 0.013 0.000 1.056 193 T CB -0.421 68.446 68.868 -0.002 0.000 0.938 193 T HN 0.485 nan 8.240 nan 0.000 0.539 194 G N 0.722 109.543 108.800 0.036 0.000 2.195 194 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.224 194 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.224 194 G C 0.021 174.958 174.900 0.061 0.000 0.990 194 G CA -0.163 44.965 45.100 0.047 0.000 0.639 194 G HN 0.501 nan 8.290 nan 0.000 0.514 195 I N 1.695 122.301 120.570 0.060 0.000 2.505 195 I HA 0.317 4.486 4.170 -0.000 0.000 0.287 195 I C 0.984 177.152 176.117 0.086 0.000 1.104 195 I CA -0.379 60.962 61.300 0.069 0.000 1.387 195 I CB 0.660 38.670 38.000 0.017 0.000 1.404 195 I HN 0.305 nan 8.210 nan 0.000 0.528 196 R N 7.149 127.689 120.500 0.067 0.000 2.349 196 R HA 0.260 4.600 4.340 -0.000 0.000 0.299 196 R C -0.129 176.154 176.300 -0.029 0.000 1.027 196 R CA -0.502 55.609 56.100 0.018 0.000 0.958 196 R CB 0.845 31.153 30.300 0.013 0.000 1.047 196 R HN 0.609 nan 8.270 nan 0.000 0.468 197 Q N 2.680 122.383 119.800 -0.162 0.000 2.235 197 Q HA 0.620 4.960 4.340 -0.000 0.000 0.250 197 Q C -0.213 175.681 176.000 -0.177 0.000 0.909 197 Q CA -0.220 55.425 55.803 -0.264 0.000 0.910 197 Q CB 1.680 29.960 28.738 -0.763 0.000 1.223 197 Q HN 0.840 nan 8.270 nan 0.000 0.432 198 G N 2.032 110.760 108.800 -0.119 0.000 2.423 198 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.684 198 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.684 198 G C -1.508 173.370 174.900 -0.037 0.000 1.309 198 G CA -0.532 44.520 45.100 -0.080 0.000 0.950 198 G HN 0.793 nan 8.290 nan 0.000 0.587 199 E N 0.061 120.243 120.200 -0.030 0.000 2.414 199 E HA 0.431 4.781 4.350 -0.000 0.000 0.263 199 E C 1.443 178.038 176.600 -0.009 0.000 1.000 199 E CA 0.718 57.109 56.400 -0.015 0.000 0.914 199 E CB 0.382 30.073 29.700 -0.015 0.000 0.948 199 E HN 2.433 nan 8.360 nan 0.000 0.444 200 G N 3.063 111.862 108.800 -0.001 0.000 2.186 200 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.266 200 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.266 200 G C 0.635 175.534 174.900 -0.002 0.000 0.982 200 G CA 0.500 45.597 45.100 -0.004 0.000 0.670 200 G HN 0.532 nan 8.290 nan 0.000 0.533 201 N N -0.911 117.797 118.700 0.013 0.000 2.398 201 N HA 0.136 4.876 4.740 -0.000 0.000 0.188 201 N C -0.090 175.478 175.510 0.097 0.000 1.122 201 N CA 0.475 53.543 53.050 0.030 0.000 0.866 201 N CB 0.151 38.644 38.487 0.011 0.000 0.970 201 N HN 0.566 nan 8.380 nan 0.000 0.462 202 Y N 0.958 121.219 120.300 -0.065 0.000 2.516 202 Y HA 0.280 4.830 4.550 -0.000 0.000 0.329 202 Y C -2.013 173.840 175.900 -0.078 0.000 1.095 202 Y CA -1.806 56.240 58.100 -0.089 0.000 1.213 202 Y CB 1.158 39.532 38.460 -0.144 0.000 1.109 202 Y HN -0.087 nan 8.280 nan 0.000 0.630 203 P HA -0.163 nan 4.420 nan 0.000 0.219 203 P C 0.346 177.506 177.300 -0.234 0.000 1.146 203 P CA 1.332 64.322 63.100 -0.184 0.000 0.808 203 P CB 0.464 32.085 31.700 -0.132 0.000 0.779 204 N N -0.194 118.211 118.700 -0.492 0.000 2.466 204 N HA 0.020 4.760 4.740 -0.000 0.000 0.211 204 N C 0.007 175.474 175.510 -0.072 0.000 1.256 204 N CA 0.631 53.495 53.050 -0.309 0.000 0.840 204 N CB -0.486 37.808 38.487 -0.322 0.000 1.079 204 N HN 0.145 nan 8.380 nan 0.000 0.466 205 T N -1.111 113.431 114.554 -0.019 0.000 2.971 205 T HA 0.280 4.630 4.350 -0.000 0.000 0.304 205 T C -2.047 172.703 174.700 0.083 0.000 1.038 205 T CA -1.824 60.350 62.100 0.123 0.000 1.007 205 T CB 1.579 70.488 68.868 0.068 0.000 1.055 205 T HN -0.234 nan 8.240 nan 0.000 0.451 206 P HA -0.170 nan 4.420 nan 0.000 0.222 206 P C 1.558 178.886 177.300 0.047 0.000 1.157 206 P CA 1.759 64.899 63.100 0.066 0.000 0.905 206 P CB 0.051 31.796 31.700 0.074 0.000 0.792 207 M N -3.077 116.553 119.600 0.050 0.000 2.557 207 M HA 0.044 4.524 4.480 -0.000 0.000 0.259 207 M C 1.191 177.507 176.300 0.028 0.000 1.086 207 M CA 1.291 56.611 55.300 0.034 0.000 1.096 207 M CB -0.738 31.881 32.600 0.030 0.000 1.424 207 M HN 0.105 nan 8.290 nan 0.000 0.488 208 G N 2.672 111.492 108.800 0.033 0.000 2.160 208 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 208 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 208 G C 0.002 174.930 174.900 0.047 0.000 1.008 208 G CA 0.747 45.862 45.100 0.024 0.000 0.724 208 G HN 0.603 nan 8.290 nan 0.000 0.514 209 R N -2.309 118.236 120.500 0.074 0.000 2.712 209 R HA 0.723 5.063 4.340 -0.000 0.000 0.272 209 R C -0.244 176.058 176.300 0.004 0.000 1.032 209 R CA -0.674 55.465 56.100 0.064 0.000 0.874 209 R CB 1.114 31.420 30.300 0.009 0.000 1.256 209 R HN 0.998 nan 8.270 nan 0.000 0.468 210 V N -0.708 119.158 119.914 -0.080 0.000 2.863 210 V HA 0.831 4.951 4.120 -0.000 0.000 0.307 210 V C 0.481 176.511 176.094 -0.106 0.000 1.061 210 V CA 0.192 62.354 62.300 -0.230 0.000 1.024 210 V CB 1.231 32.880 31.823 -0.290 0.000 1.049 210 V HN 0.914 nan 8.190 nan 0.000 0.471 214 P HA -0.165 nan 4.420 nan 0.000 0.218 214 P C 1.087 178.389 177.300 0.003 0.000 1.146 214 P CA 1.479 64.577 63.100 -0.003 0.000 0.813 214 P CB 0.222 31.908 31.700 -0.024 0.000 0.778 215 G N 0.106 108.914 108.800 0.013 0.000 2.534 215 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 215 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 215 G C 1.470 176.375 174.900 0.008 0.000 1.128 215 G CA 0.100 45.206 45.100 0.010 0.000 0.784 215 G HN 0.300 nan 8.290 nan 0.000 0.542 216 E N -0.122 120.084 120.200 0.009 0.000 2.285 216 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 216 E C 2.148 178.752 176.600 0.007 0.000 0.997 216 E CA 0.164 56.569 56.400 0.007 0.000 0.845 216 E CB 0.093 29.797 29.700 0.007 0.000 0.782 216 E HN 0.349 nan 8.360 nan 0.000 0.491 217 I N 0.796 121.369 120.570 0.005 0.000 2.339 217 I HA -0.066 4.104 4.170 -0.000 0.000 0.245 217 I C 2.545 178.664 176.117 0.003 0.000 1.096 217 I CA 0.728 62.031 61.300 0.005 0.000 1.408 217 I CB -1.546 36.456 38.000 0.002 0.000 1.092 217 I HN -0.053 nan 8.210 nan 0.000 0.423 218 A N 1.517 124.338 122.820 0.001 0.000 1.958 218 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 218 A C 2.481 180.065 177.584 0.001 0.000 1.178 218 A CA 2.192 54.229 52.037 0.001 0.000 0.642 218 A CB -1.458 17.543 19.000 0.001 0.000 0.816 218 A HN 0.460 nan 8.150 nan 0.000 0.453 219 G N -0.758 108.044 108.800 0.003 0.000 2.440 219 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.218 219 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.218 219 G C 1.720 176.622 174.900 0.003 0.000 1.154 219 G CA 1.457 46.559 45.100 0.003 0.000 0.767 219 G HN 0.888 nan 8.290 nan 0.000 0.552 220 A N -0.100 122.723 122.820 0.004 0.000 1.969 220 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 220 A C 2.579 180.163 177.584 -0.000 0.000 1.169 220 A CA 1.621 53.660 52.037 0.005 0.000 0.635 220 A CB -0.395 18.610 19.000 0.009 0.000 0.810 220 A HN 0.244 nan 8.150 nan 0.000 0.445 221 V N -0.443 119.470 119.914 -0.003 0.000 2.307 221 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 221 V C 2.569 178.660 176.094 -0.005 0.000 1.045 221 V CA 1.910 64.206 62.300 -0.007 0.000 1.024 221 V CB -0.777 31.042 31.823 -0.006 0.000 0.651 221 V HN 0.357 nan 8.190 nan 0.000 0.449 222 V N 0.360 120.272 119.914 -0.003 0.000 2.324 222 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 222 V C 2.532 178.624 176.094 -0.004 0.000 1.060 222 V CA 2.353 64.650 62.300 -0.004 0.000 1.042 222 V CB -0.767 31.053 31.823 -0.004 0.000 0.650 222 V HN 0.556 nan 8.190 nan 0.000 0.450 223 K N 0.161 120.560 120.400 -0.001 0.000 2.057 223 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 223 K C 2.054 178.654 176.600 0.000 0.000 1.049 223 K CA 1.745 58.033 56.287 0.001 0.000 0.931 223 K CB -0.268 32.234 32.500 0.003 0.000 0.714 223 K HN 0.460 nan 8.250 nan 0.000 0.440 224 L N 0.932 122.154 121.223 -0.002 0.000 2.291 224 L HA -0.137 4.203 4.340 -0.000 0.000 0.214 224 L C 2.260 179.127 176.870 -0.006 0.000 1.120 224 L CA 0.062 54.900 54.840 -0.004 0.000 0.799 224 L CB -0.251 41.803 42.059 -0.009 0.000 0.925 224 L HN 0.117 nan 8.230 nan 0.000 0.446 225 L N -0.435 120.785 121.223 -0.006 0.000 2.217 225 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 225 L C 1.743 178.608 176.870 -0.007 0.000 1.107 225 L CA 0.887 55.722 54.840 -0.008 0.000 0.783 225 L CB -0.839 41.215 42.059 -0.009 0.000 0.919 225 L HN 0.312 nan 8.230 nan 0.000 0.442 226 S N -1.466 114.231 115.700 -0.005 0.000 2.632 226 S HA 0.081 4.551 4.470 -0.000 0.000 0.267 226 S C 0.766 175.367 174.600 0.002 0.000 1.276 226 S CA -0.563 57.635 58.200 -0.004 0.000 0.998 226 S CB 0.890 64.088 63.200 -0.004 0.000 0.953 226 S HN 0.207 nan 8.310 nan 0.000 0.547 227 D N 1.073 121.474 120.400 0.002 0.000 2.363 227 D HA 0.041 4.681 4.640 -0.000 0.000 0.226 227 D C 1.188 177.497 176.300 0.014 0.000 1.020 227 D CA 0.574 54.579 54.000 0.009 0.000 0.892 227 D CB -0.428 40.375 40.800 0.005 0.000 0.900 227 D HN 0.657 nan 8.370 nan 0.000 0.531 228 T N -0.188 114.373 114.554 0.012 0.000 3.007 228 T HA -0.071 4.279 4.350 -0.000 0.000 0.270 228 T C 1.528 176.243 174.700 0.025 0.000 1.107 228 T CA 0.819 62.928 62.100 0.015 0.000 1.118 228 T CB 0.054 68.928 68.868 0.010 0.000 0.889 228 T HN 0.161 nan 8.240 nan 0.000 0.506 229 S N 0.441 116.157 115.700 0.027 0.000 2.711 229 S HA 0.189 4.659 4.470 -0.000 0.000 0.247 229 S C 1.681 176.310 174.600 0.048 0.000 1.079 229 S CA -0.130 58.091 58.200 0.035 0.000 1.050 229 S CB 0.028 63.239 63.200 0.018 0.000 0.885 229 S HN 0.390 nan 8.310 nan 0.000 0.498 230 S N 0.516 116.253 115.700 0.061 0.000 2.420 230 S HA -0.183 4.287 4.470 -0.000 0.000 0.237 230 S C 0.966 175.650 174.600 0.140 0.000 1.023 230 S CA 0.817 59.063 58.200 0.077 0.000 0.991 230 S CB -0.780 62.458 63.200 0.064 0.000 0.792 230 S HN 0.648 nan 8.310 nan 0.000 0.488 231 Y N 1.774 122.071 120.300 -0.005 0.000 2.583 231 Y HA 0.520 5.070 4.550 -0.000 0.000 0.294 231 Y C -0.281 175.617 175.900 -0.004 0.000 1.170 231 Y CA -1.338 56.759 58.100 -0.004 0.000 1.265 231 Y CB 0.128 38.586 38.460 -0.003 0.000 1.119 231 Y HN 0.037 nan 8.280 nan 0.000 0.522 232 V N 1.726 121.610 119.914 -0.049 0.000 2.293 232 V HA 0.397 4.517 4.120 -0.000 0.000 0.275 232 V C -0.326 175.712 176.094 -0.093 0.000 1.021 232 V CA -0.211 62.037 62.300 -0.087 0.000 0.815 232 V CB 0.954 32.761 31.823 -0.025 0.000 1.025 232 V HN 0.299 nan 8.190 nan 0.000 0.448 233 T N 1.398 115.872 114.554 -0.133 0.000 2.903 233 T HA 0.633 4.983 4.350 -0.000 0.000 0.299 233 T C 0.841 175.491 174.700 -0.084 0.000 1.093 233 T CA -0.018 62.025 62.100 -0.095 0.000 1.002 233 T CB 1.764 70.576 68.868 -0.094 0.000 1.127 233 T HN 1.114 nan 8.240 nan 0.000 0.488 234 G N 0.541 109.307 108.800 -0.056 0.000 2.203 234 G HA2 0.020 3.980 3.960 -0.000 0.000 0.263 234 G HA3 0.020 3.980 3.960 -0.000 0.000 0.263 234 G C 0.276 175.154 174.900 -0.037 0.000 1.012 234 G CA 0.205 45.279 45.100 -0.043 0.000 0.749 234 G HN 1.242 nan 8.290 nan 0.000 0.512 235 A N -0.275 122.524 122.820 -0.035 0.000 2.252 235 A HA 0.821 5.141 4.320 -0.000 0.000 0.305 235 A C 0.458 178.047 177.584 0.009 0.000 1.097 235 A CA 0.232 52.256 52.037 -0.022 0.000 0.849 235 A CB 0.603 19.587 19.000 -0.026 0.000 1.142 235 A HN 1.209 nan 8.150 nan 0.000 0.499 236 E N 0.548 120.764 120.200 0.026 0.000 2.343 236 E HA 0.477 4.827 4.350 -0.000 0.000 0.260 236 E C -1.951 174.703 176.600 0.090 0.000 0.908 236 E CA -0.667 55.797 56.400 0.106 0.000 0.814 236 E CB 1.118 30.858 29.700 0.067 0.000 1.302 236 E HN 0.356 nan 8.360 nan 0.000 0.408 237 L N 2.824 124.126 121.223 0.131 0.000 2.295 237 L HA 0.707 5.047 4.340 -0.000 0.000 0.285 237 L C -0.920 176.033 176.870 0.137 0.000 1.035 237 L CA -0.407 54.485 54.840 0.088 0.000 0.806 237 L CB 1.453 43.540 42.059 0.046 0.000 1.214 237 L HN 0.744 nan 8.230 nan 0.000 0.426 238 A N 5.091 127.957 122.820 0.077 0.000 2.287 238 A HA 0.699 5.019 4.320 -0.000 0.000 0.317 238 A C -1.081 176.545 177.584 0.069 0.000 1.220 238 A CA -0.523 51.565 52.037 0.085 0.000 0.835 238 A CB 1.014 20.029 19.000 0.025 0.000 1.180 238 A HN 0.497 nan 8.150 nan 0.000 0.500 239 V N 3.820 123.780 119.914 0.077 0.000 2.250 239 V HA 0.381 4.501 4.120 -0.000 0.000 0.268 239 V C -0.600 175.534 176.094 0.067 0.000 1.043 239 V CA -0.219 62.114 62.300 0.056 0.000 0.814 239 V CB 0.442 32.289 31.823 0.040 0.000 1.072 239 V HN 0.964 nan 8.190 nan 0.000 0.451 240 D N 2.122 122.569 120.400 0.078 0.000 2.783 240 D HA 0.122 4.762 4.640 -0.000 0.000 0.306 240 D C 1.072 177.426 176.300 0.090 0.000 1.633 240 D CA 0.175 54.235 54.000 0.099 0.000 0.796 240 D CB 0.149 41.078 40.800 0.215 0.000 1.230 240 D HN 0.672 nan 8.370 nan 0.000 0.441 241 G N 0.636 109.471 108.800 0.059 0.000 2.390 241 G HA2 0.014 3.974 3.960 -0.000 0.000 0.299 241 G HA3 0.014 3.974 3.960 -0.000 0.000 0.299 241 G C 1.326 176.279 174.900 0.090 0.000 1.002 241 G CA 0.992 46.125 45.100 0.054 0.000 0.979 241 G HN 1.512 nan 8.290 nan 0.000 0.513 242 G N -2.239 106.626 108.800 0.110 0.000 2.179 242 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 242 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 242 G C 1.299 176.320 174.900 0.201 0.000 0.977 242 G CA 0.896 46.070 45.100 0.123 0.000 0.641 242 G HN 1.153 nan 8.290 nan 0.000 0.533 243 W N 1.241 122.556 121.300 0.025 0.000 2.302 243 W HA -0.095 4.565 4.660 -0.000 0.000 0.320 243 W C 2.440 178.960 176.519 0.002 0.000 1.241 243 W CA 2.596 59.958 57.345 0.028 0.000 1.264 243 W CB -0.895 28.596 29.460 0.053 0.000 1.154 243 W HN 0.185 nan 8.180 nan 0.000 0.483 244 T N -1.115 113.517 114.554 0.129 0.000 3.113 244 T HA -0.100 4.250 4.350 -0.000 0.000 0.256 244 T C 1.786 176.466 174.700 -0.035 0.000 1.131 244 T CA 1.678 63.750 62.100 -0.046 0.000 1.074 244 T CB -0.275 68.568 68.868 -0.042 0.000 0.944 244 T HN 0.340 nan 8.240 nan 0.000 0.516 245 T N -1.038 113.524 114.554 0.013 0.000 2.978 245 T HA 0.412 4.762 4.350 -0.000 0.000 0.262 245 T C 0.909 175.610 174.700 0.001 0.000 1.063 245 T CA 0.897 63.001 62.100 0.006 0.000 1.140 245 T CB 0.113 68.995 68.868 0.022 0.000 0.886 245 T HN 0.406 nan 8.240 nan 0.000 0.470 246 G N 1.162 109.963 108.800 0.002 0.000 2.356 246 G HA2 0.506 4.466 3.960 -0.000 0.000 0.294 246 G HA3 0.506 4.466 3.960 -0.000 0.000 0.294 246 G C -3.248 171.641 174.900 -0.018 0.000 1.423 246 G CA -0.886 44.213 45.100 -0.002 0.000 0.806 246 G HN 0.171 nan 8.290 nan 0.000 0.527 247 P HA 0.298 nan 4.420 nan 0.000 0.271 247 P C 0.237 177.537 177.300 0.001 0.000 1.218 247 P CA 0.142 63.181 63.100 -0.102 0.000 0.780 247 P CB 1.002 32.746 31.700 0.073 0.000 0.901 248 T N 1.098 115.634 114.554 -0.029 0.000 2.900 248 T HA 0.040 4.390 4.350 -0.000 0.000 0.307 248 T C 1.796 176.555 174.700 0.100 0.000 1.065 248 T CA -0.422 61.703 62.100 0.041 0.000 1.105 248 T CB 0.286 69.166 68.868 0.021 0.000 0.979 248 T HN 0.115 nan 8.240 nan 0.000 0.544 249 V N 4.446 124.406 119.914 0.076 0.000 2.250 249 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 249 V C 2.590 178.739 176.094 0.091 0.000 1.060 249 V CA 2.347 64.692 62.300 0.076 0.000 1.030 249 V CB -0.649 31.204 31.823 0.050 0.000 0.643 249 V HN 0.880 nan 8.190 nan 0.000 0.445 250 K N -0.998 119.454 120.400 0.088 0.000 2.044 250 K HA -0.284 4.036 4.320 -0.000 0.000 0.210 250 K C 2.238 178.917 176.600 0.132 0.000 1.049 250 K CA 2.395 58.734 56.287 0.087 0.000 0.927 250 K CB -0.422 32.122 32.500 0.073 0.000 0.713 250 K HN 0.574 nan 8.250 nan 0.000 0.443 251 Y N 0.710 121.020 120.300 0.016 0.000 2.242 251 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 251 Y C 1.792 177.702 175.900 0.017 0.000 1.137 251 Y CA 1.277 59.389 58.100 0.018 0.000 1.181 251 Y CB 0.033 38.509 38.460 0.027 0.000 0.989 251 Y HN -0.136 nan 8.280 nan 0.000 0.527 252 V N 0.411 120.462 119.914 0.227 0.000 2.490 252 V HA -0.328 3.792 4.120 -0.000 0.000 0.250 252 V C 2.030 178.147 176.094 0.038 0.000 1.061 252 V CA 2.208 64.582 62.300 0.123 0.000 1.064 252 V CB -0.514 31.375 31.823 0.110 0.000 0.670 252 V HN 0.504 nan 8.190 nan 0.000 0.461 253 M N -1.459 118.164 119.600 0.038 0.000 2.510 253 M HA 0.275 4.755 4.480 -0.000 0.000 0.256 253 M C 1.801 178.093 176.300 -0.015 0.000 1.132 253 M CA 1.053 56.360 55.300 0.011 0.000 1.105 253 M CB 0.404 33.017 32.600 0.022 0.000 1.375 253 M HN 0.503 nan 8.290 nan 0.000 0.477 254 G N 0.118 108.900 108.800 -0.030 0.000 5.219 254 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 254 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 254 G C 0.070 174.960 174.900 -0.018 0.000 1.495 254 G CA 0.178 45.242 45.100 -0.060 0.000 0.988 254 G HN 0.439 nan 8.290 nan 0.000 0.707 255 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 255 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 255 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 255 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 255 Q HN 0.000 nan 8.270 nan 0.000 0.481