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 3md9_1_B DATA FIRST_RESID 26 DATA SEQUENCE AERIVTIGGD VTEIAYALGA GDEIVARDST SQQPQAAQKL PDVGYMRTLN DATA SEQUENCE AEGILAMKPT MLLVSELAQP SLVLTQIASS GVNVVTVPGQ TTPESVAMKI DATA SEQUENCE NAVATALHQT EKGQKLIEDY QQRLAAVNKT PLPVKVLFVM SHGGLTPMAA DATA SEQUENCE GQNTAADAMI RAAGGSNAMQ GFSRYRPLSQ EGVIASAPDL LLITTDGVKA DATA SEQUENCE LGSSENIWKL PGMALTPAGK HKRLLVVDDM ALLGFGLETP QVLAQLREKM DATA SEQUENCE EQM 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.581 177.584 -0.005 0.000 1.274 26 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 26 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 27 E N 1.068 121.265 120.200 -0.006 0.000 2.231 27 E HA 0.661 5.012 4.350 0.002 0.000 0.277 27 E C -0.507 176.085 176.600 -0.013 0.000 0.999 27 E CA -0.330 56.067 56.400 -0.005 0.000 0.827 27 E CB 0.779 30.479 29.700 0.000 0.000 1.101 27 E HN 0.328 nan 8.360 nan 0.000 0.393 28 R N 4.297 124.790 120.500 -0.011 0.000 2.371 28 R HA 0.444 4.785 4.340 0.002 0.000 0.312 28 R C -0.567 175.723 176.300 -0.017 0.000 0.980 28 R CA -0.433 55.658 56.100 -0.015 0.000 0.867 28 R CB 0.674 30.969 30.300 -0.009 0.000 1.163 28 R HN 0.500 nan 8.270 nan 0.000 0.492 29 I N 2.932 123.486 120.570 -0.027 0.000 2.377 29 I HA 0.313 4.484 4.170 0.002 0.000 0.293 29 I C -0.044 176.060 176.117 -0.022 0.000 0.987 29 I CA -1.178 60.105 61.300 -0.028 0.000 1.185 29 I CB 2.053 40.026 38.000 -0.045 0.000 1.341 29 I HN 0.150 nan 8.210 nan 0.000 0.455 30 V N 4.661 124.568 119.914 -0.013 0.000 2.394 30 V HA 0.352 4.473 4.120 0.002 0.000 0.282 30 V C 0.281 176.373 176.094 -0.003 0.000 1.031 30 V CA -0.464 61.833 62.300 -0.005 0.000 0.881 30 V CB 1.622 33.444 31.823 -0.001 0.000 0.982 30 V HN 0.858 nan 8.190 nan 0.000 0.451 31 T N 3.798 118.356 114.554 0.006 0.000 2.794 31 T HA 0.723 5.074 4.350 0.002 0.000 0.280 31 T C -0.713 174.000 174.700 0.020 0.000 0.987 31 T CA -0.652 61.455 62.100 0.013 0.000 0.993 31 T CB 1.345 70.228 68.868 0.025 0.000 0.939 31 T HN 0.269 nan 8.240 nan 0.000 0.449 32 I N 2.425 123.006 120.570 0.018 0.000 2.410 32 I HA 0.674 4.845 4.170 0.002 0.000 0.286 32 I C 0.687 176.819 176.117 0.026 0.000 1.009 32 I CA -0.038 61.275 61.300 0.021 0.000 1.111 32 I CB 0.568 38.580 38.000 0.019 0.000 1.262 32 I HN 1.245 nan 8.210 nan 0.000 0.443 33 G N 3.759 112.578 108.800 0.031 0.000 3.438 33 G HA2 0.015 3.976 3.960 0.002 0.000 0.684 33 G HA3 0.015 3.976 3.960 0.002 0.000 0.684 33 G C 0.558 175.481 174.900 0.038 0.000 1.192 33 G CA -0.453 44.669 45.100 0.036 0.000 1.013 33 G HN 0.927 nan 8.290 nan 0.000 0.530 34 G N 1.513 110.335 108.800 0.037 0.000 2.450 34 G HA2 -0.101 3.860 3.960 0.002 0.000 0.220 34 G HA3 -0.101 3.860 3.960 0.002 0.000 0.220 34 G C 1.512 176.434 174.900 0.037 0.000 1.130 34 G CA 1.961 47.081 45.100 0.033 0.000 0.760 34 G HN 1.052 nan 8.290 nan 0.000 0.557 35 D N 0.966 121.390 120.400 0.040 0.000 2.097 35 D HA -0.118 4.523 4.640 0.002 0.000 0.197 35 D C 2.522 178.843 176.300 0.034 0.000 0.984 35 D CA 1.195 55.218 54.000 0.039 0.000 0.826 35 D CB -0.967 39.863 40.800 0.049 0.000 0.973 35 D HN 0.247 nan 8.370 nan 0.000 0.460 36 V N 1.136 121.069 119.914 0.033 0.000 2.295 36 V HA -0.237 3.884 4.120 0.002 0.000 0.246 36 V C 2.750 178.874 176.094 0.050 0.000 1.049 36 V CA 2.300 64.617 62.300 0.027 0.000 1.024 36 V CB -1.091 30.743 31.823 0.019 0.000 0.648 36 V HN 0.287 nan 8.190 nan 0.000 0.447 37 T N -0.510 114.087 114.554 0.072 0.000 2.684 37 T HA -0.273 4.078 4.350 0.002 0.000 0.267 37 T C 1.889 176.715 174.700 0.210 0.000 1.036 37 T CA 1.944 64.125 62.100 0.136 0.000 1.148 37 T CB -0.278 68.672 68.868 0.137 0.000 0.863 37 T HN 0.629 nan 8.240 nan 0.000 0.436 38 E N 0.399 120.676 120.200 0.128 0.000 2.085 38 E HA -0.120 4.231 4.350 0.002 0.000 0.194 38 E C 2.160 178.834 176.600 0.124 0.000 0.994 38 E CA 0.988 57.456 56.400 0.112 0.000 0.801 38 E CB -0.216 29.512 29.700 0.046 0.000 0.743 38 E HN 0.501 nan 8.360 nan 0.000 0.453 39 I N 0.756 121.373 120.570 0.079 0.000 2.252 39 I HA -0.240 3.931 4.170 0.002 0.000 0.245 39 I C 2.560 178.710 176.117 0.055 0.000 1.102 39 I CA 0.910 62.240 61.300 0.051 0.000 1.385 39 I CB -0.295 37.712 38.000 0.011 0.000 1.064 39 I HN 0.168 nan 8.210 nan 0.000 0.414 40 A N 0.259 123.110 122.820 0.052 0.000 1.908 40 A HA -0.258 4.063 4.320 0.002 0.000 0.218 40 A C 2.171 179.744 177.584 -0.018 0.000 1.181 40 A CA 1.638 53.672 52.037 -0.005 0.000 0.627 40 A CB -1.075 17.897 19.000 -0.047 0.000 0.818 40 A HN 0.401 nan 8.150 nan 0.000 0.445 41 Y N -0.191 120.108 120.300 -0.000 0.000 2.181 41 Y HA -0.117 4.435 4.550 0.003 0.000 0.288 41 Y C 2.890 178.793 175.900 0.005 0.000 1.146 41 Y CA 1.188 59.289 58.100 0.003 0.000 1.164 41 Y CB -0.371 38.091 38.460 0.003 0.000 0.982 41 Y HN 0.335 nan 8.280 nan 0.000 0.515 42 A N -0.499 122.419 122.820 0.164 0.000 2.070 42 A HA -0.114 4.207 4.320 0.002 0.000 0.220 42 A C 1.870 179.490 177.584 0.061 0.000 1.159 42 A CA 1.282 53.377 52.037 0.098 0.000 0.656 42 A CB -0.817 18.229 19.000 0.077 0.000 0.800 42 A HN 0.505 nan 8.150 nan 0.000 0.453 43 L N -1.444 119.803 121.223 0.041 0.000 2.628 43 L HA 0.264 4.605 4.340 0.002 0.000 0.229 43 L C 1.429 178.301 176.870 0.004 0.000 1.137 43 L CA 0.449 55.299 54.840 0.016 0.000 0.909 43 L CB 0.076 42.136 42.059 0.000 0.000 1.137 43 L HN 0.542 nan 8.230 nan 0.000 0.470 44 G N 0.180 108.983 108.800 0.005 0.000 2.132 44 G HA2 -0.284 3.677 3.960 0.002 0.000 0.228 44 G HA3 -0.284 3.677 3.960 0.002 0.000 0.228 44 G C 0.630 175.500 174.900 -0.049 0.000 1.000 44 G CA 0.245 45.341 45.100 -0.007 0.000 0.693 44 G HN 0.425 nan 8.290 nan 0.000 0.515 45 A N -0.033 122.727 122.820 -0.100 0.000 2.387 45 A HA 0.642 4.963 4.320 0.002 0.000 0.234 45 A C 2.312 179.735 177.584 -0.268 0.000 1.253 45 A CA 1.354 53.307 52.037 -0.141 0.000 0.894 45 A CB -0.223 18.706 19.000 -0.120 0.000 0.963 45 A HN 1.478 nan 8.150 nan 0.000 0.508 46 G N 0.296 108.860 108.800 -0.393 0.000 2.462 46 G HA2 -0.230 3.731 3.960 0.002 0.000 0.220 46 G HA3 -0.230 3.731 3.960 0.002 0.000 0.220 46 G C 0.818 175.500 174.900 -0.362 0.000 1.121 46 G CA 1.183 45.813 45.100 -0.783 0.000 0.758 46 G HN 0.452 nan 8.290 nan 0.000 0.559 47 D N 0.090 120.390 120.400 -0.166 0.000 2.349 47 D HA 0.053 4.694 4.640 0.002 0.000 0.224 47 D C 1.784 178.038 176.300 -0.075 0.000 1.029 47 D CA 0.378 54.331 54.000 -0.077 0.000 0.879 47 D CB 0.244 41.023 40.800 -0.036 0.000 0.906 47 D HN 0.480 nan 8.370 nan 0.000 0.528 48 E N -0.265 119.869 120.200 -0.110 0.000 2.526 48 E HA 0.180 4.531 4.350 0.002 0.000 0.208 48 E C 0.393 176.941 176.600 -0.087 0.000 0.997 48 E CA -0.146 56.206 56.400 -0.079 0.000 0.961 48 E CB 1.238 30.898 29.700 -0.066 0.000 1.030 48 E HN 0.201 nan 8.360 nan 0.000 0.483 49 I N 2.288 122.778 120.570 -0.134 0.000 2.396 49 I HA -0.020 4.151 4.170 0.002 0.000 0.289 49 I C 1.289 177.382 176.117 -0.041 0.000 1.056 49 I CA -0.166 61.070 61.300 -0.107 0.000 1.365 49 I CB 1.321 39.209 38.000 -0.187 0.000 1.407 49 I HN -0.052 nan 8.210 nan 0.000 0.509 50 V N 3.104 123.007 119.914 -0.019 0.000 3.621 50 V HA 0.622 4.743 4.120 0.002 0.000 0.263 50 V C 0.586 176.686 176.094 0.009 0.000 1.272 50 V CA 0.441 62.740 62.300 -0.002 0.000 1.080 50 V CB 0.080 31.900 31.823 -0.006 0.000 0.816 50 V HN 0.744 nan 8.190 nan 0.000 0.451 51 A N 0.928 123.755 122.820 0.012 0.000 2.597 51 A HA 0.919 5.240 4.320 0.002 0.000 0.292 51 A C -0.835 176.761 177.584 0.021 0.000 1.057 51 A CA -0.631 51.415 52.037 0.015 0.000 0.674 51 A CB 1.670 20.673 19.000 0.005 0.000 1.278 51 A HN 0.726 nan 8.150 nan 0.000 0.416 52 R N 0.345 120.856 120.500 0.019 0.000 2.810 52 R HA 0.747 5.088 4.340 0.002 0.000 0.266 52 R C -1.010 175.288 176.300 -0.002 0.000 1.061 52 R CA -0.368 55.744 56.100 0.021 0.000 0.943 52 R CB 0.284 30.611 30.300 0.046 0.000 1.237 52 R HN 0.718 nan 8.270 nan 0.000 0.459 53 D N -0.505 119.893 120.400 -0.005 0.000 2.466 53 D HA 0.211 4.852 4.640 0.002 0.000 0.262 53 D C -0.062 176.204 176.300 -0.057 0.000 1.177 53 D CA -0.650 53.331 54.000 -0.031 0.000 1.035 53 D CB 1.067 41.864 40.800 -0.006 0.000 1.105 53 D HN 0.403 nan 8.370 nan 0.000 0.551 54 S N -0.730 114.899 115.700 -0.120 0.000 2.382 54 S HA -0.171 4.300 4.470 0.002 0.000 0.228 54 S C 1.947 176.509 174.600 -0.064 0.000 1.027 54 S CA 1.836 59.941 58.200 -0.158 0.000 0.991 54 S CB -0.698 62.271 63.200 -0.384 0.000 0.823 54 S HN 0.814 nan 8.310 nan 0.000 0.469 55 T N -0.095 114.450 114.554 -0.014 0.000 3.098 55 T HA 0.077 4.428 4.350 0.002 0.000 0.266 55 T C 0.611 175.316 174.700 0.010 0.000 1.145 55 T CA 0.313 62.424 62.100 0.019 0.000 1.092 55 T CB -0.274 68.623 68.868 0.047 0.000 0.908 55 T HN 0.080 nan 8.240 nan 0.000 0.526 56 S N 2.299 118.000 115.700 0.001 0.000 2.409 56 S HA 0.316 4.787 4.470 0.002 0.000 0.308 56 S C 0.414 175.006 174.600 -0.013 0.000 1.080 56 S CA -0.718 57.485 58.200 0.005 0.000 1.081 56 S CB 0.864 64.078 63.200 0.024 0.000 1.009 56 S HN 0.382 nan 8.310 nan 0.000 0.502 57 Q N 1.411 121.198 119.800 -0.023 0.000 2.127 57 Q HA 0.248 4.589 4.340 0.002 0.000 0.222 57 Q C -0.383 175.578 176.000 -0.065 0.000 0.794 57 Q CA 0.037 55.816 55.803 -0.040 0.000 1.010 57 Q CB 0.772 29.493 28.738 -0.028 0.000 1.170 57 Q HN 0.554 nan 8.270 nan 0.000 0.479 58 Q N 0.805 120.561 119.800 -0.074 0.000 2.347 58 Q HA 0.495 4.836 4.340 0.002 0.000 0.271 58 Q C -2.449 173.435 176.000 -0.193 0.000 1.064 58 Q CA -1.855 53.881 55.803 -0.111 0.000 0.800 58 Q CB 2.502 31.204 28.738 -0.060 0.000 1.304 58 Q HN -0.035 nan 8.270 nan 0.000 0.438 59 P HA 0.136 nan 4.420 nan 0.000 0.293 59 P C 0.513 177.656 177.300 -0.262 0.000 1.298 59 P CA -0.142 62.790 63.100 -0.281 0.000 0.757 59 P CB 0.786 32.289 31.700 -0.327 0.000 1.262 60 Q N -0.519 119.176 119.800 -0.176 0.000 2.181 60 Q HA -0.185 4.156 4.340 0.002 0.000 0.205 60 Q C 2.045 177.960 176.000 -0.141 0.000 0.980 60 Q CA 1.919 57.646 55.803 -0.125 0.000 0.862 60 Q CB -0.762 27.929 28.738 -0.079 0.000 0.905 60 Q HN 0.476 nan 8.270 nan 0.000 0.429 61 A N 1.186 123.887 122.820 -0.198 0.000 1.986 61 A HA -0.191 4.130 4.320 0.002 0.000 0.220 61 A C 2.287 179.801 177.584 -0.117 0.000 1.171 61 A CA 1.651 53.603 52.037 -0.141 0.000 0.640 61 A CB -0.707 18.225 19.000 -0.113 0.000 0.811 61 A HN 0.422 nan 8.150 nan 0.000 0.451 62 A N -0.746 121.911 122.820 -0.272 0.000 1.969 62 A HA -0.178 4.143 4.320 0.002 0.000 0.218 62 A C 1.997 179.562 177.584 -0.031 0.000 1.169 62 A CA 1.416 53.399 52.037 -0.090 0.000 0.635 62 A CB -0.500 18.418 19.000 -0.137 0.000 0.810 62 A HN 0.674 nan 8.150 nan 0.000 0.445 63 Q N -0.480 119.283 119.800 -0.061 0.000 2.437 63 Q HA -0.095 4.246 4.340 0.002 0.000 0.210 63 Q C 1.304 177.292 176.000 -0.020 0.000 0.972 63 Q CA 1.134 56.915 55.803 -0.038 0.000 0.903 63 Q CB -0.101 28.611 28.738 -0.044 0.000 0.967 63 Q HN 0.636 nan 8.270 nan 0.000 0.486 64 K N -0.157 120.238 120.400 -0.009 0.000 2.367 64 K HA 0.153 4.474 4.320 0.002 0.000 0.194 64 K C 0.312 176.920 176.600 0.015 0.000 1.027 64 K CA -0.063 56.226 56.287 0.003 0.000 1.075 64 K CB 0.467 32.972 32.500 0.008 0.000 0.845 64 K HN 0.100 nan 8.250 nan 0.000 0.529 65 L N 2.150 123.388 121.223 0.026 0.000 2.453 65 L HA 0.184 4.525 4.340 0.002 0.000 0.261 65 L C -2.137 174.739 176.870 0.011 0.000 1.179 65 L CA -2.214 52.645 54.840 0.032 0.000 0.813 65 L CB -0.060 42.034 42.059 0.058 0.000 1.110 65 L HN -0.182 nan 8.230 nan 0.000 0.466 66 P HA -0.027 nan 4.420 nan 0.000 0.266 66 P C -1.141 176.151 177.300 -0.013 0.000 1.195 66 P CA -0.022 63.076 63.100 -0.004 0.000 0.768 66 P CB 0.392 32.091 31.700 -0.002 0.000 0.838 67 D N 2.008 122.390 120.400 -0.029 0.000 2.373 67 D HA 0.084 4.725 4.640 0.002 0.000 0.227 67 D C 0.812 177.080 176.300 -0.053 0.000 1.091 67 D CA -0.493 53.476 54.000 -0.052 0.000 0.840 67 D CB 0.961 41.712 40.800 -0.081 0.000 1.060 67 D HN 0.093 nan 8.370 nan 0.000 0.502 68 V N 2.037 121.925 119.914 -0.044 0.000 3.623 68 V HA 0.496 4.617 4.120 0.002 0.000 0.271 68 V C 0.999 177.070 176.094 -0.038 0.000 1.248 68 V CA 0.749 63.032 62.300 -0.029 0.000 1.156 68 V CB -0.960 30.856 31.823 -0.012 0.000 0.870 68 V HN 0.747 nan 8.190 nan 0.000 0.453 69 G N -0.593 108.151 108.800 -0.095 0.000 2.422 69 G HA2 -0.119 3.842 3.960 0.002 0.000 0.607 69 G HA3 -0.119 3.842 3.960 0.002 0.000 0.607 69 G C -0.841 173.966 174.900 -0.155 0.000 1.270 69 G CA -0.466 44.550 45.100 -0.139 0.000 0.992 69 G HN 0.396 nan 8.290 nan 0.000 0.499 70 Y N 0.404 120.710 120.300 0.010 0.000 2.425 70 Y HA 0.399 4.949 4.550 0.001 0.000 0.331 70 Y C 2.162 178.069 175.900 0.011 0.000 1.157 70 Y CA 0.590 58.697 58.100 0.011 0.000 1.372 70 Y CB 1.159 39.625 38.460 0.010 0.000 1.253 70 Y HN 0.700 nan 8.280 nan 0.000 0.536 71 M N 2.394 122.085 119.600 0.152 0.000 2.195 71 M HA -0.243 4.238 4.480 0.002 0.000 0.260 71 M C 1.152 177.506 176.300 0.090 0.000 1.066 71 M CA 2.032 57.388 55.300 0.094 0.000 1.089 71 M CB -0.017 32.629 32.600 0.076 0.000 1.377 71 M HN 0.705 nan 8.290 nan 0.000 0.411 72 R N -0.931 119.634 120.500 0.109 0.000 2.359 72 R HA 0.123 4.464 4.340 0.002 0.000 0.231 72 R C -0.079 176.254 176.300 0.056 0.000 0.913 72 R CA 0.336 56.474 56.100 0.063 0.000 1.075 72 R CB 0.359 30.682 30.300 0.038 0.000 1.087 72 R HN 0.240 nan 8.270 nan 0.000 0.515 73 T N 0.804 115.416 114.554 0.098 0.000 3.697 73 T HA 0.273 4.624 4.350 0.002 0.000 0.260 73 T C -0.049 174.706 174.700 0.092 0.000 0.998 73 T CA -0.408 61.744 62.100 0.086 0.000 1.128 73 T CB 0.327 69.255 68.868 0.100 0.000 1.082 73 T HN 0.018 nan 8.240 nan 0.000 0.541 74 L N 2.253 123.516 121.223 0.066 0.000 2.485 74 L HA 0.307 4.648 4.340 0.002 0.000 0.275 74 L C 0.779 177.674 176.870 0.041 0.000 1.207 74 L CA 0.010 54.881 54.840 0.051 0.000 0.855 74 L CB 0.349 42.431 42.059 0.037 0.000 1.114 74 L HN 0.399 nan 8.230 nan 0.000 0.485 75 N N 1.045 119.766 118.700 0.035 0.000 2.399 75 N HA 0.314 5.055 4.740 0.002 0.000 0.280 75 N C 0.462 175.983 175.510 0.019 0.000 1.008 75 N CA -0.177 52.889 53.050 0.027 0.000 0.894 75 N CB 1.954 40.458 38.487 0.029 0.000 1.273 75 N HN 0.730 nan 8.380 nan 0.000 0.486 76 A N 3.822 126.651 122.820 0.016 0.000 1.883 76 A HA -0.181 4.140 4.320 0.002 0.000 0.217 76 A C 1.697 179.287 177.584 0.010 0.000 1.186 76 A CA 1.482 53.526 52.037 0.012 0.000 0.624 76 A CB -0.463 18.543 19.000 0.010 0.000 0.822 76 A HN 0.890 nan 8.150 nan 0.000 0.444 77 E N -0.728 119.478 120.200 0.010 0.000 2.049 77 E HA -0.170 4.181 4.350 0.002 0.000 0.198 77 E C 2.161 178.765 176.600 0.008 0.000 1.007 77 E CA 1.025 57.430 56.400 0.009 0.000 0.809 77 E CB -0.506 29.200 29.700 0.009 0.000 0.749 77 E HN 0.604 nan 8.360 nan 0.000 0.450 78 G N 1.060 109.866 108.800 0.010 0.000 2.442 78 G HA2 -0.239 3.722 3.960 0.002 0.000 0.219 78 G HA3 -0.239 3.722 3.960 0.002 0.000 0.219 78 G C 1.601 176.504 174.900 0.005 0.000 1.141 78 G CA 0.735 45.839 45.100 0.007 0.000 0.763 78 G HN 0.121 nan 8.290 nan 0.000 0.554 79 I N 0.109 120.683 120.570 0.006 0.000 2.286 79 I HA -0.028 4.143 4.170 0.002 0.000 0.245 79 I C 2.567 178.686 176.117 0.004 0.000 1.104 79 I CA 0.538 61.841 61.300 0.005 0.000 1.397 79 I CB -0.129 37.875 38.000 0.007 0.000 1.072 79 I HN 0.099 nan 8.210 nan 0.000 0.417 80 L N 0.548 121.774 121.223 0.004 0.000 2.275 80 L HA -0.107 4.234 4.340 0.002 0.000 0.215 80 L C 2.682 179.554 176.870 0.003 0.000 1.119 80 L CA 0.753 55.595 54.840 0.003 0.000 0.790 80 L CB -0.550 41.512 42.059 0.004 0.000 0.919 80 L HN 0.221 nan 8.230 nan 0.000 0.443 81 A N -0.533 122.289 122.820 0.003 0.000 2.121 81 A HA -0.139 4.182 4.320 0.002 0.000 0.218 81 A C 2.077 179.662 177.584 0.001 0.000 1.154 81 A CA 1.046 53.084 52.037 0.002 0.000 0.679 81 A CB -0.221 18.780 19.000 0.002 0.000 0.795 81 A HN 0.282 nan 8.150 nan 0.000 0.458 82 M N -0.784 118.817 119.600 0.001 0.000 2.618 82 M HA 0.092 4.573 4.480 0.002 0.000 0.240 82 M C 0.108 176.407 176.300 -0.000 0.000 1.123 82 M CA 0.427 55.727 55.300 0.000 0.000 1.060 82 M CB -1.046 31.554 32.600 -0.000 0.000 1.535 82 M HN 0.395 nan 8.290 nan 0.000 0.507 83 K N 0.465 120.865 120.400 0.000 0.000 3.257 83 K HA -0.138 4.183 4.320 0.002 0.000 0.270 83 K C -2.386 174.213 176.600 -0.001 0.000 0.984 83 K CA -0.010 56.277 56.287 -0.000 0.000 0.739 83 K CB -1.643 30.856 32.500 -0.000 0.000 1.351 83 K HN 0.310 nan 8.250 nan 0.000 0.463 84 P HA 0.004 nan 4.420 nan 0.000 0.274 84 P C 0.756 178.055 177.300 -0.002 0.000 1.231 84 P CA 0.060 63.158 63.100 -0.003 0.000 0.790 84 P CB 1.143 32.842 31.700 -0.002 0.000 0.951 85 T N -1.747 112.805 114.554 -0.002 0.000 3.015 85 T HA 0.260 4.611 4.350 0.002 0.000 0.250 85 T C 0.795 175.496 174.700 0.001 0.000 1.057 85 T CA 0.128 62.228 62.100 0.000 0.000 1.066 85 T CB 0.077 68.946 68.868 0.002 0.000 0.959 85 T HN 0.443 nan 8.240 nan 0.000 0.488 86 M N 1.262 120.860 119.600 -0.003 0.000 2.378 86 M HA 0.621 5.102 4.480 0.002 0.000 0.289 86 M C -2.361 173.934 176.300 -0.009 0.000 1.136 86 M CA -1.326 53.971 55.300 -0.006 0.000 0.917 86 M CB 2.514 35.109 32.600 -0.009 0.000 1.669 86 M HN 0.119 nan 8.290 nan 0.000 0.461 87 L N 5.847 127.065 121.223 -0.008 0.000 2.294 87 L HA 0.541 4.882 4.340 0.002 0.000 0.283 87 L C -1.831 175.033 176.870 -0.010 0.000 1.015 87 L CA -0.198 54.638 54.840 -0.007 0.000 0.831 87 L CB 1.310 43.367 42.059 -0.002 0.000 1.217 87 L HN 0.762 nan 8.230 nan 0.000 0.420 88 L N 6.053 127.269 121.223 -0.012 0.000 2.259 88 L HA 0.541 4.882 4.340 0.002 0.000 0.288 88 L C -0.700 176.166 176.870 -0.006 0.000 1.051 88 L CA -0.496 54.335 54.840 -0.015 0.000 0.824 88 L CB 1.504 43.551 42.059 -0.021 0.000 1.206 88 L HN 0.468 nan 8.230 nan 0.000 0.429 89 V N 3.609 123.520 119.914 -0.005 0.000 2.577 89 V HA 0.344 4.465 4.120 0.002 0.000 0.303 89 V C 0.087 176.183 176.094 0.002 0.000 1.042 89 V CA -0.390 61.911 62.300 0.002 0.000 0.872 89 V CB 2.351 34.177 31.823 0.004 0.000 0.998 89 V HN 0.744 nan 8.190 nan 0.000 0.423 90 S N 3.655 119.361 115.700 0.009 0.000 2.558 90 S HA 0.032 4.503 4.470 0.002 0.000 0.288 90 S C 1.327 175.931 174.600 0.006 0.000 1.318 90 S CA 0.749 58.955 58.200 0.009 0.000 1.056 90 S CB 0.659 63.872 63.200 0.021 0.000 0.853 90 S HN 1.080 nan 8.310 nan 0.000 0.505 91 E N 4.190 124.390 120.200 -0.000 0.000 2.463 91 E HA -0.103 4.248 4.350 0.002 0.000 0.201 91 E C 1.189 177.791 176.600 0.004 0.000 1.045 91 E CA 0.905 57.304 56.400 -0.002 0.000 0.872 91 E CB -0.291 29.403 29.700 -0.011 0.000 0.797 91 E HN 0.774 nan 8.360 nan 0.000 0.538 92 L N 0.765 121.994 121.223 0.011 0.000 2.554 92 L HA 0.196 4.537 4.340 0.002 0.000 0.226 92 L C 1.274 178.158 176.870 0.024 0.000 1.137 92 L CA -0.158 54.693 54.840 0.018 0.000 0.863 92 L CB -0.249 41.827 42.059 0.027 0.000 0.985 92 L HN 0.134 nan 8.230 nan 0.000 0.451 93 A N 0.683 123.516 122.820 0.023 0.000 2.445 93 A HA 0.374 4.695 4.320 0.002 0.000 0.242 93 A C -0.069 177.529 177.584 0.024 0.000 1.075 93 A CA 0.312 52.365 52.037 0.028 0.000 0.777 93 A CB 0.296 19.311 19.000 0.025 0.000 1.013 93 A HN 0.383 nan 8.150 nan 0.000 0.493 94 Q N 1.055 120.872 119.800 0.028 0.000 2.416 94 Q HA 0.504 4.845 4.340 0.002 0.000 0.281 94 Q C -2.878 173.139 176.000 0.027 0.000 1.067 94 Q CA -1.918 53.899 55.803 0.023 0.000 0.809 94 Q CB 2.568 31.317 28.738 0.019 0.000 1.418 94 Q HN 0.501 nan 8.270 nan 0.000 0.411 95 P HA 0.055 nan 4.420 nan 0.000 0.286 95 P C 0.241 177.549 177.300 0.013 0.000 1.261 95 P CA -0.407 62.702 63.100 0.015 0.000 0.821 95 P CB 1.302 33.010 31.700 0.013 0.000 1.013 96 S N 2.358 118.064 115.700 0.010 0.000 2.383 96 S HA -0.207 4.264 4.470 0.002 0.000 0.229 96 S C 1.740 176.344 174.600 0.007 0.000 1.030 96 S CA 1.201 59.405 58.200 0.008 0.000 1.002 96 S CB -1.394 61.809 63.200 0.005 0.000 0.829 96 S HN 0.349 nan 8.310 nan 0.000 0.467 97 L N 1.751 122.978 121.223 0.007 0.000 2.131 97 L HA 0.045 4.386 4.340 0.002 0.000 0.210 97 L C 2.404 179.279 176.870 0.008 0.000 1.092 97 L CA 1.244 56.089 54.840 0.007 0.000 0.759 97 L CB -0.684 41.379 42.059 0.007 0.000 0.903 97 L HN 0.249 nan 8.230 nan 0.000 0.435 98 V N -0.434 119.486 119.914 0.010 0.000 2.343 98 V HA -0.302 3.819 4.120 0.002 0.000 0.247 98 V C 2.507 178.607 176.094 0.009 0.000 1.051 98 V CA 1.958 64.265 62.300 0.011 0.000 1.036 98 V CB -0.546 31.286 31.823 0.015 0.000 0.654 98 V HN 0.435 nan 8.190 nan 0.000 0.451 99 L N -0.444 120.784 121.223 0.008 0.000 2.083 99 L HA -0.161 4.180 4.340 0.002 0.000 0.209 99 L C 2.587 179.460 176.870 0.004 0.000 1.083 99 L CA 1.866 56.709 54.840 0.006 0.000 0.752 99 L CB -1.126 40.937 42.059 0.005 0.000 0.899 99 L HN 0.346 nan 8.230 nan 0.000 0.433 100 T N -0.882 113.675 114.554 0.004 0.000 2.777 100 T HA -0.194 4.157 4.350 0.002 0.000 0.266 100 T C 1.934 176.636 174.700 0.004 0.000 1.040 100 T CA 1.189 63.291 62.100 0.003 0.000 1.141 100 T CB -0.119 68.750 68.868 0.003 0.000 0.868 100 T HN 0.371 nan 8.240 nan 0.000 0.444 101 Q N 0.205 120.007 119.800 0.005 0.000 2.084 101 Q HA 0.004 4.345 4.340 0.002 0.000 0.202 101 Q C 2.310 178.313 176.000 0.004 0.000 0.978 101 Q CA 1.196 57.002 55.803 0.005 0.000 0.844 101 Q CB -0.308 28.433 28.738 0.006 0.000 0.898 101 Q HN 0.514 nan 8.270 nan 0.000 0.426 102 I N 0.407 120.980 120.570 0.005 0.000 2.202 102 I HA -0.253 3.918 4.170 0.002 0.000 0.242 102 I C 2.425 178.544 176.117 0.003 0.000 1.091 102 I CA 0.830 62.133 61.300 0.004 0.000 1.368 102 I CB -0.432 37.571 38.000 0.004 0.000 1.058 102 I HN 0.169 nan 8.210 nan 0.000 0.410 103 A N 0.213 123.034 122.820 0.002 0.000 1.883 103 A HA -0.228 4.093 4.320 0.002 0.000 0.217 103 A C 2.451 180.036 177.584 0.002 0.000 1.186 103 A CA 2.316 54.354 52.037 0.002 0.000 0.624 103 A CB -0.830 18.171 19.000 0.001 0.000 0.822 103 A HN 0.388 nan 8.150 nan 0.000 0.444 104 S N 0.134 115.835 115.700 0.002 0.000 2.442 104 S HA -0.121 4.350 4.470 0.002 0.000 0.236 104 S C 2.074 176.675 174.600 0.002 0.000 1.007 104 S CA 1.459 59.660 58.200 0.002 0.000 0.965 104 S CB -0.355 62.846 63.200 0.002 0.000 0.773 104 S HN 0.894 nan 8.310 nan 0.000 0.504 105 S N 0.201 115.903 115.700 0.003 0.000 2.603 105 S HA 0.330 4.801 4.470 0.002 0.000 0.220 105 S C 1.400 176.002 174.600 0.002 0.000 0.967 105 S CA 0.745 58.946 58.200 0.002 0.000 0.920 105 S CB 0.045 63.246 63.200 0.003 0.000 0.773 105 S HN 0.709 nan 8.310 nan 0.000 0.529 106 G N -0.016 108.785 108.800 0.002 0.000 2.179 106 G HA2 -0.203 3.758 3.960 0.002 0.000 0.220 106 G HA3 -0.203 3.758 3.960 0.002 0.000 0.220 106 G C -0.030 174.871 174.900 0.003 0.000 0.990 106 G CA -0.162 44.940 45.100 0.003 0.000 0.646 106 G HN 0.628 nan 8.290 nan 0.000 0.517 107 V N 1.353 121.268 119.914 0.003 0.000 2.614 107 V HA 0.366 4.487 4.120 0.002 0.000 0.291 107 V C 0.841 176.937 176.094 0.002 0.000 1.049 107 V CA -0.179 62.122 62.300 0.002 0.000 1.038 107 V CB 1.484 33.308 31.823 0.001 0.000 0.980 107 V HN 0.435 nan 8.190 nan 0.000 0.481 108 N N 4.674 123.376 118.700 0.002 0.000 2.402 108 N HA 0.125 4.866 4.740 0.002 0.000 0.259 108 N C -0.771 174.737 175.510 -0.004 0.000 1.167 108 N CA -0.007 53.044 53.050 0.002 0.000 0.949 108 N CB 0.716 39.207 38.487 0.006 0.000 1.212 108 N HN 0.401 nan 8.380 nan 0.000 0.493 109 V N 4.327 124.239 119.914 -0.004 0.000 2.364 109 V HA 0.295 4.416 4.120 0.002 0.000 0.272 109 V C -0.019 176.069 176.094 -0.011 0.000 1.036 109 V CA -0.747 61.549 62.300 -0.006 0.000 0.880 109 V CB 1.187 33.008 31.823 -0.003 0.000 0.991 109 V HN 0.338 nan 8.190 nan 0.000 0.460 110 V N 4.821 124.726 119.914 -0.016 0.000 2.378 110 V HA 0.428 4.549 4.120 0.002 0.000 0.288 110 V C 0.472 176.554 176.094 -0.020 0.000 1.016 110 V CA -0.496 61.790 62.300 -0.023 0.000 0.840 110 V CB 2.083 33.885 31.823 -0.035 0.000 0.994 110 V HN 0.989 nan 8.190 nan 0.000 0.431 111 T N 2.614 117.157 114.554 -0.019 0.000 2.909 111 T HA 0.716 5.067 4.350 0.002 0.000 0.289 111 T C -0.442 174.245 174.700 -0.021 0.000 1.005 111 T CA -0.604 61.487 62.100 -0.016 0.000 1.084 111 T CB 1.660 70.520 68.868 -0.013 0.000 0.975 111 T HN 0.285 nan 8.240 nan 0.000 0.509 112 V N 4.985 124.888 119.914 -0.018 0.000 2.495 112 V HA 0.493 4.614 4.120 0.002 0.000 0.298 112 V C -1.994 174.087 176.094 -0.022 0.000 1.031 112 V CA -2.176 60.110 62.300 -0.023 0.000 0.871 112 V CB 1.619 33.431 31.823 -0.018 0.000 0.988 112 V HN 0.871 nan 8.190 nan 0.000 0.432 113 P HA 0.221 nan 4.420 nan 0.000 0.272 113 P C 0.141 177.419 177.300 -0.037 0.000 1.240 113 P CA -0.071 63.008 63.100 -0.036 0.000 0.791 113 P CB 1.066 32.739 31.700 -0.045 0.000 0.978 114 G N 0.693 109.466 108.800 -0.045 0.000 4.951 114 G HA2 0.126 4.087 3.960 0.002 0.000 0.282 114 G HA3 0.126 4.087 3.960 0.002 0.000 0.282 114 G C 0.010 174.848 174.900 -0.103 0.000 1.301 114 G CA -0.207 44.865 45.100 -0.047 0.000 0.975 114 G HN 0.388 nan 8.290 nan 0.000 0.589 115 Q N 0.212 119.923 119.800 -0.147 0.000 2.368 115 Q HA 0.350 4.691 4.340 0.002 0.000 0.237 115 Q C 0.517 176.222 176.000 -0.492 0.000 0.987 115 Q CA 0.150 55.812 55.803 -0.234 0.000 0.896 115 Q CB 1.002 29.626 28.738 -0.191 0.000 1.241 115 Q HN 0.303 nan 8.270 nan 0.000 0.485 116 T N -2.039 112.140 114.554 -0.625 0.000 3.255 116 T HA 0.234 4.585 4.350 0.002 0.000 0.243 116 T C -0.170 173.906 174.700 -1.040 0.000 1.057 116 T CA -0.684 60.629 62.100 -1.313 0.000 1.121 116 T CB -0.365 68.114 68.868 -0.649 0.000 1.104 116 T HN 0.581 nan 8.240 nan 0.000 0.571 117 T N -1.764 112.362 114.554 -0.713 0.000 2.893 117 T HA 0.565 4.916 4.350 0.002 0.000 0.291 117 T C -2.420 172.331 174.700 0.084 0.000 1.028 117 T CA -2.099 59.885 62.100 -0.194 0.000 0.995 117 T CB 2.228 71.041 68.868 -0.091 0.000 1.051 117 T HN -0.228 nan 8.240 nan 0.000 0.470 118 P HA -0.030 nan 4.420 nan 0.000 0.216 118 P C 1.070 178.560 177.300 0.316 0.000 1.150 118 P CA 0.956 64.279 63.100 0.372 0.000 0.837 118 P CB 0.133 31.981 31.700 0.246 0.000 0.786 119 E N -0.503 119.811 120.200 0.189 0.000 2.150 119 E HA -0.121 4.230 4.350 0.002 0.000 0.193 119 E C 1.976 178.634 176.600 0.097 0.000 0.985 119 E CA 1.503 58.006 56.400 0.171 0.000 0.814 119 E CB -0.863 28.890 29.700 0.089 0.000 0.752 119 E HN 0.307 nan 8.360 nan 0.000 0.466 120 S N -0.261 115.458 115.700 0.031 0.000 2.555 120 S HA -0.046 4.425 4.470 0.002 0.000 0.230 120 S C 1.919 176.471 174.600 -0.080 0.000 0.978 120 S CA 0.371 58.548 58.200 -0.038 0.000 0.934 120 S CB -0.214 62.937 63.200 -0.082 0.000 0.766 120 S HN 0.054 nan 8.310 nan 0.000 0.533 121 V N 2.100 121.951 119.914 -0.106 0.000 2.568 121 V HA -0.157 3.964 4.120 0.002 0.000 0.253 121 V C 3.052 178.925 176.094 -0.369 0.000 1.072 121 V CA 1.563 63.702 62.300 -0.269 0.000 1.084 121 V CB -1.521 30.012 31.823 -0.483 0.000 0.676 121 V HN 0.679 nan 8.190 nan 0.000 0.469 122 A N -0.267 122.357 122.820 -0.326 0.000 2.019 122 A HA -0.201 4.120 4.320 0.002 0.000 0.219 122 A C 2.158 179.673 177.584 -0.116 0.000 1.164 122 A CA 1.835 53.752 52.037 -0.199 0.000 0.644 122 A CB -0.378 18.588 19.000 -0.056 0.000 0.805 122 A HN 0.439 nan 8.150 nan 0.000 0.449 123 M N -0.161 119.381 119.600 -0.096 0.000 2.319 123 M HA -0.031 4.450 4.480 0.002 0.000 0.265 123 M C 1.718 177.975 176.300 -0.071 0.000 1.068 123 M CA 1.183 56.442 55.300 -0.068 0.000 1.118 123 M CB -1.169 31.397 32.600 -0.057 0.000 1.395 123 M HN 0.407 nan 8.290 nan 0.000 0.435 124 K N 0.550 120.897 120.400 -0.087 0.000 2.057 124 K HA -0.035 4.286 4.320 0.002 0.000 0.206 124 K C 2.037 178.594 176.600 -0.072 0.000 1.050 124 K CA 1.141 57.385 56.287 -0.072 0.000 0.935 124 K CB -0.267 32.191 32.500 -0.071 0.000 0.715 124 K HN 0.269 nan 8.250 nan 0.000 0.439 125 I N 1.917 122.429 120.570 -0.096 0.000 2.163 125 I HA -0.324 3.847 4.170 0.002 0.000 0.243 125 I C 2.542 178.627 176.117 -0.053 0.000 1.085 125 I CA 1.120 62.376 61.300 -0.074 0.000 1.347 125 I CB -0.490 37.458 38.000 -0.086 0.000 1.044 125 I HN 0.322 nan 8.210 nan 0.000 0.408 126 N N 1.447 120.115 118.700 -0.053 0.000 2.104 126 N HA -0.213 4.528 4.740 0.002 0.000 0.190 126 N C 1.951 177.433 175.510 -0.047 0.000 1.024 126 N CA 1.761 54.786 53.050 -0.042 0.000 0.853 126 N CB 0.058 38.523 38.487 -0.037 0.000 1.008 126 N HN 0.360 nan 8.380 nan 0.000 0.424 127 A N 0.782 123.572 122.820 -0.049 0.000 1.902 127 A HA -0.062 4.259 4.320 0.002 0.000 0.217 127 A C 2.503 180.052 177.584 -0.059 0.000 1.181 127 A CA 1.418 53.424 52.037 -0.051 0.000 0.623 127 A CB -0.688 18.285 19.000 -0.045 0.000 0.818 127 A HN 0.219 nan 8.150 nan 0.000 0.443 128 V N -0.334 119.548 119.914 -0.053 0.000 2.379 128 V HA -0.162 3.959 4.120 0.002 0.000 0.245 128 V C 3.033 179.087 176.094 -0.066 0.000 1.044 128 V CA 1.713 63.980 62.300 -0.055 0.000 1.036 128 V CB -1.209 30.590 31.823 -0.039 0.000 0.664 128 V HN 0.595 nan 8.190 nan 0.000 0.453 129 A N -0.095 122.692 122.820 -0.055 0.000 1.933 129 A HA -0.230 4.091 4.320 0.002 0.000 0.218 129 A C 2.395 179.930 177.584 -0.081 0.000 1.175 129 A CA 2.532 54.538 52.037 -0.051 0.000 0.628 129 A CB -0.972 18.009 19.000 -0.031 0.000 0.814 129 A HN 0.497 nan 8.150 nan 0.000 0.444 130 T N 0.266 114.766 114.554 -0.091 0.000 2.708 130 T HA -0.042 4.309 4.350 0.002 0.000 0.266 130 T C 2.227 176.771 174.700 -0.261 0.000 1.037 130 T CA 1.666 63.689 62.100 -0.128 0.000 1.146 130 T CB -0.456 68.359 68.868 -0.089 0.000 0.865 130 T HN 0.607 nan 8.240 nan 0.000 0.435 131 A N 1.069 123.760 122.820 -0.215 0.000 1.933 131 A HA 0.066 4.387 4.320 0.002 0.000 0.218 131 A C 2.102 179.477 177.584 -0.348 0.000 1.175 131 A CA 1.112 52.991 52.037 -0.263 0.000 0.628 131 A CB -0.687 18.232 19.000 -0.136 0.000 0.814 131 A HN 0.512 nan 8.150 nan 0.000 0.444 132 L N -1.360 119.730 121.223 -0.221 0.000 2.591 132 L HA 0.055 4.396 4.340 0.002 0.000 0.228 132 L C 0.095 176.946 176.870 -0.032 0.000 1.133 132 L CA -0.020 54.756 54.840 -0.108 0.000 0.880 132 L CB -0.542 41.486 42.059 -0.052 0.000 1.033 132 L HN 0.528 nan 8.230 nan 0.000 0.450 133 H N 0.101 119.162 119.070 -0.014 0.000 2.770 133 H HA -0.150 4.407 4.556 0.002 0.000 0.309 133 H C 0.022 175.344 175.328 -0.010 0.000 1.206 133 H CA 0.383 56.424 56.048 -0.011 0.000 1.147 133 H CB -1.345 28.410 29.762 -0.011 0.000 1.422 133 H HN 0.462 nan 8.280 nan 0.000 0.420 134 Q N 0.348 120.172 119.800 0.041 0.000 2.656 134 Q HA 0.130 4.471 4.340 0.002 0.000 0.389 134 Q C 1.550 177.558 176.000 0.013 0.000 0.883 134 Q CA 0.537 56.358 55.803 0.029 0.000 1.056 134 Q CB 0.673 29.420 28.738 0.015 0.000 1.391 134 Q HN 0.588 nan 8.270 nan 0.000 0.399 135 T N -3.508 111.057 114.554 0.019 0.000 2.867 135 T HA -0.132 4.219 4.350 0.002 0.000 0.268 135 T C 1.491 176.198 174.700 0.011 0.000 1.057 135 T CA 1.235 63.340 62.100 0.009 0.000 1.136 135 T CB 0.299 69.174 68.868 0.012 0.000 0.874 135 T HN 0.410 nan 8.240 nan 0.000 0.466 136 E N 1.385 121.595 120.200 0.015 0.000 2.047 136 E HA -0.146 4.205 4.350 0.002 0.000 0.191 136 E C 2.248 178.856 176.600 0.015 0.000 0.987 136 E CA 0.923 57.331 56.400 0.015 0.000 0.799 136 E CB -0.058 29.651 29.700 0.015 0.000 0.752 136 E HN 0.511 nan 8.360 nan 0.000 0.449 137 K N -0.224 120.185 120.400 0.015 0.000 2.103 137 K HA -0.115 4.206 4.320 0.002 0.000 0.207 137 K C 2.166 178.775 176.600 0.015 0.000 1.048 137 K CA 1.048 57.345 56.287 0.016 0.000 0.930 137 K CB -0.292 32.218 32.500 0.015 0.000 0.716 137 K HN 0.225 nan 8.250 nan 0.000 0.444 138 G N 1.271 110.076 108.800 0.009 0.000 2.446 138 G HA2 -0.323 3.638 3.960 0.002 0.000 0.217 138 G HA3 -0.323 3.638 3.960 0.002 0.000 0.217 138 G C 1.521 176.427 174.900 0.011 0.000 1.168 138 G CA 0.833 45.935 45.100 0.004 0.000 0.771 138 G HN 0.228 nan 8.290 nan 0.000 0.551 139 Q N 0.619 120.427 119.800 0.012 0.000 2.079 139 Q HA 0.006 4.347 4.340 0.002 0.000 0.200 139 Q C 2.455 178.471 176.000 0.026 0.000 0.974 139 Q CA 1.630 57.443 55.803 0.017 0.000 0.840 139 Q CB -0.249 28.497 28.738 0.015 0.000 0.898 139 Q HN 0.501 nan 8.270 nan 0.000 0.430 140 K N -0.513 119.902 120.400 0.025 0.000 2.057 140 K HA -0.144 4.177 4.320 0.002 0.000 0.207 140 K C 1.923 178.548 176.600 0.042 0.000 1.049 140 K CA 1.235 57.540 56.287 0.030 0.000 0.931 140 K CB -0.242 32.273 32.500 0.025 0.000 0.714 140 K HN 0.172 nan 8.250 nan 0.000 0.440 141 L N 1.344 122.593 121.223 0.042 0.000 2.093 141 L HA -0.080 4.261 4.340 0.002 0.000 0.208 141 L C 1.880 178.804 176.870 0.089 0.000 1.085 141 L CA 1.387 56.263 54.840 0.060 0.000 0.755 141 L CB -0.170 41.915 42.059 0.045 0.000 0.904 141 L HN 0.129 nan 8.230 nan 0.000 0.435 142 I N -0.589 120.020 120.570 0.065 0.000 2.226 142 I HA -0.309 3.862 4.170 0.002 0.000 0.245 142 I C 2.347 178.536 176.117 0.120 0.000 1.100 142 I CA 1.457 62.808 61.300 0.084 0.000 1.374 142 I CB -0.243 37.781 38.000 0.040 0.000 1.057 142 I HN 0.341 nan 8.210 nan 0.000 0.413 143 E N 0.319 120.566 120.200 0.078 0.000 2.072 143 E HA -0.280 4.071 4.350 0.002 0.000 0.191 143 E C 1.704 178.343 176.600 0.065 0.000 0.985 143 E CA 1.620 58.058 56.400 0.064 0.000 0.801 143 E CB -0.127 29.597 29.700 0.041 0.000 0.750 143 E HN 0.461 nan 8.360 nan 0.000 0.452 144 D N -0.201 120.241 120.400 0.070 0.000 2.104 144 D HA -0.233 4.408 4.640 0.002 0.000 0.194 144 D C 1.826 178.162 176.300 0.059 0.000 0.994 144 D CA 1.064 55.097 54.000 0.056 0.000 0.830 144 D CB -0.123 40.713 40.800 0.060 0.000 0.959 144 D HN 0.162 nan 8.370 nan 0.000 0.452 145 Y N 0.941 121.248 120.300 0.011 0.000 2.097 145 Y HA -0.245 4.306 4.550 0.001 0.000 0.282 145 Y C 2.364 178.271 175.900 0.012 0.000 1.152 145 Y CA 2.018 60.126 58.100 0.013 0.000 1.136 145 Y CB -0.357 38.113 38.460 0.017 0.000 0.975 145 Y HN 0.068 nan 8.280 nan 0.000 0.498 146 Q N -0.290 119.585 119.800 0.126 0.000 2.096 146 Q HA -0.301 4.040 4.340 0.002 0.000 0.204 146 Q C 2.263 178.234 176.000 -0.048 0.000 0.982 146 Q CA 2.213 58.047 55.803 0.051 0.000 0.850 146 Q CB -0.239 28.549 28.738 0.083 0.000 0.901 146 Q HN 0.648 nan 8.270 nan 0.000 0.422 147 Q N -0.054 119.724 119.800 -0.037 0.000 2.119 147 Q HA -0.112 4.229 4.340 0.002 0.000 0.201 147 Q C 2.056 178.004 176.000 -0.086 0.000 0.972 147 Q CA 1.011 56.787 55.803 -0.045 0.000 0.847 147 Q CB 0.025 28.750 28.738 -0.021 0.000 0.903 147 Q HN 0.268 nan 8.270 nan 0.000 0.433 148 R N 0.015 120.433 120.500 -0.137 0.000 2.092 148 R HA -0.107 4.234 4.340 0.002 0.000 0.231 148 R C 2.211 178.387 176.300 -0.206 0.000 1.119 148 R CA 0.842 56.842 56.100 -0.166 0.000 0.970 148 R CB -0.309 29.875 30.300 -0.193 0.000 0.864 148 R HN 0.157 nan 8.270 nan 0.000 0.440 149 L N 0.828 121.867 121.223 -0.306 0.000 2.093 149 L HA -0.030 4.311 4.340 0.002 0.000 0.208 149 L C 2.187 178.987 176.870 -0.117 0.000 1.085 149 L CA 1.768 56.461 54.840 -0.245 0.000 0.755 149 L CB -0.582 41.308 42.059 -0.282 0.000 0.904 149 L HN 0.112 nan 8.230 nan 0.000 0.435 150 A N -0.650 122.115 122.820 -0.091 0.000 2.019 150 A HA -0.024 4.297 4.320 0.002 0.000 0.219 150 A C 2.335 179.891 177.584 -0.046 0.000 1.164 150 A CA 1.374 53.381 52.037 -0.049 0.000 0.644 150 A CB -0.936 18.044 19.000 -0.033 0.000 0.805 150 A HN 0.531 nan 8.150 nan 0.000 0.449 151 A N -0.581 122.204 122.820 -0.058 0.000 2.168 151 A HA 0.304 4.625 4.320 0.002 0.000 0.215 151 A C 0.852 178.410 177.584 -0.043 0.000 1.152 151 A CA 0.472 52.481 52.037 -0.046 0.000 0.716 151 A CB -0.431 18.539 19.000 -0.049 0.000 0.794 151 A HN 0.269 nan 8.150 nan 0.000 0.465 152 V N 2.631 122.515 119.914 -0.050 0.000 2.415 152 V HA 0.026 4.147 4.120 0.002 0.000 0.267 152 V C 0.490 176.567 176.094 -0.028 0.000 1.042 152 V CA -0.702 61.574 62.300 -0.040 0.000 1.000 152 V CB -0.038 31.758 31.823 -0.045 0.000 1.015 152 V HN 0.552 nan 8.190 nan 0.000 0.478 153 N N 5.093 123.780 118.700 -0.022 0.000 2.412 153 N HA 0.012 4.753 4.740 0.002 0.000 0.254 153 N C 0.823 176.325 175.510 -0.014 0.000 1.232 153 N CA 0.386 53.426 53.050 -0.016 0.000 0.880 153 N CB 0.748 39.226 38.487 -0.014 0.000 1.076 153 N HN 0.596 nan 8.380 nan 0.000 0.458 154 K N 0.950 121.344 120.400 -0.011 0.000 2.404 154 K HA 0.072 4.393 4.320 0.002 0.000 0.194 154 K C 0.010 176.606 176.600 -0.007 0.000 1.023 154 K CA 0.116 56.398 56.287 -0.008 0.000 1.094 154 K CB 0.209 32.705 32.500 -0.006 0.000 0.841 154 K HN 0.483 nan 8.250 nan 0.000 0.523 155 T N 4.067 118.617 114.554 -0.007 0.000 2.853 155 T HA 0.111 4.462 4.350 0.002 0.000 0.298 155 T C -2.386 172.311 174.700 -0.006 0.000 0.978 155 T CA -1.163 60.933 62.100 -0.006 0.000 1.152 155 T CB 0.667 69.531 68.868 -0.006 0.000 0.914 155 T HN -0.027 nan 8.240 nan 0.000 0.539 156 P HA 0.262 nan 4.420 nan 0.000 0.268 156 P C -0.634 176.663 177.300 -0.004 0.000 1.205 156 P CA -0.276 62.821 63.100 -0.004 0.000 0.771 156 P CB 0.475 32.173 31.700 -0.004 0.000 0.858 157 L N 4.776 125.997 121.223 -0.003 0.000 2.334 157 L HA 0.434 4.775 4.340 0.002 0.000 0.273 157 L C -1.933 174.937 176.870 -0.001 0.000 1.013 157 L CA -2.135 52.703 54.840 -0.003 0.000 0.816 157 L CB 1.710 43.767 42.059 -0.003 0.000 1.278 157 L HN 0.220 nan 8.230 nan 0.000 0.431 158 P HA 0.156 nan 4.420 nan 0.000 0.220 158 P C -0.980 176.322 177.300 0.002 0.000 1.806 158 P CA 0.041 63.142 63.100 0.000 0.000 0.976 158 P CB 0.025 31.724 31.700 -0.001 0.000 1.952 159 V N 1.554 121.471 119.914 0.005 0.000 2.577 159 V HA 0.300 4.421 4.120 0.002 0.000 0.303 159 V C 0.148 176.253 176.094 0.018 0.000 1.042 159 V CA -0.754 61.552 62.300 0.010 0.000 0.872 159 V CB 2.694 34.521 31.823 0.008 0.000 0.998 159 V HN 0.083 nan 8.190 nan 0.000 0.423 160 K N 3.230 123.646 120.400 0.026 0.000 2.183 160 K HA 0.755 5.076 4.320 0.002 0.000 0.274 160 K C -1.104 175.526 176.600 0.050 0.000 1.009 160 K CA -0.545 55.763 56.287 0.035 0.000 0.888 160 K CB 2.123 34.646 32.500 0.038 0.000 1.078 160 K HN 0.458 nan 8.250 nan 0.000 0.459 161 V N 4.165 124.112 119.914 0.055 0.000 2.540 161 V HA 0.314 4.435 4.120 0.002 0.000 0.302 161 V C -0.902 175.250 176.094 0.096 0.000 1.035 161 V CA -1.053 61.294 62.300 0.078 0.000 0.873 161 V CB 1.553 33.420 31.823 0.074 0.000 0.992 161 V HN 0.542 nan 8.190 nan 0.000 0.428 162 L N 5.337 126.629 121.223 0.116 0.000 2.287 162 L HA 0.637 4.978 4.340 0.002 0.000 0.287 162 L C -0.987 175.980 176.870 0.162 0.000 1.022 162 L CA -0.126 54.790 54.840 0.126 0.000 0.814 162 L CB 1.048 43.169 42.059 0.103 0.000 1.217 162 L HN 0.565 nan 8.230 nan 0.000 0.420 163 F N 5.869 125.849 119.950 0.050 0.000 2.415 163 F HA 0.664 5.192 4.527 0.001 0.000 0.348 163 F C -0.773 175.083 175.800 0.094 0.000 1.119 163 F CA -0.482 57.554 58.000 0.061 0.000 1.069 163 F CB 1.289 40.325 39.000 0.060 0.000 1.124 163 F HN 0.259 nan 8.300 nan 0.000 0.472 164 V N 8.016 127.470 119.914 -0.768 0.000 2.513 164 V HA 0.437 4.558 4.120 0.002 0.000 0.299 164 V C -0.194 175.390 176.094 -0.849 0.000 1.035 164 V CA -0.767 61.201 62.300 -0.553 0.000 0.889 164 V CB 1.695 33.327 31.823 -0.317 0.000 0.988 164 V HN 0.872 nan 8.190 nan 0.000 0.440 165 M N 4.720 124.087 119.600 -0.389 0.000 2.383 165 M HA 0.687 5.168 4.480 0.002 0.000 0.325 165 M C 0.073 176.269 176.300 -0.173 0.000 1.092 165 M CA -0.118 55.025 55.300 -0.261 0.000 0.961 165 M CB 2.132 34.647 32.600 -0.142 0.000 1.672 165 M HN 0.644 nan 8.290 nan 0.000 0.438 166 S N 1.686 117.307 115.700 -0.132 0.000 2.585 166 S HA 0.175 4.646 4.470 0.002 0.000 0.273 166 S C -0.144 174.439 174.600 -0.029 0.000 1.339 166 S CA -0.366 57.792 58.200 -0.070 0.000 1.028 166 S CB 0.292 63.459 63.200 -0.054 0.000 0.906 166 S HN 0.991 nan 8.310 nan 0.000 0.528 167 H N 0.346 119.364 119.070 -0.087 0.000 2.591 167 H HA 0.402 4.959 4.556 0.001 0.000 0.241 167 H C 1.364 176.654 175.328 -0.063 0.000 1.292 167 H CA -0.079 55.921 56.048 -0.080 0.000 1.022 167 H CB -0.745 28.975 29.762 -0.070 0.000 1.875 167 H HN 1.123 nan 8.280 nan 0.000 0.570 168 G N 0.551 109.395 108.800 0.074 0.000 2.634 168 G HA2 -0.443 3.518 3.960 0.002 0.000 0.318 168 G HA3 -0.443 3.518 3.960 0.002 0.000 0.318 168 G C 1.311 176.198 174.900 -0.021 0.000 1.207 168 G CA 0.226 45.331 45.100 0.009 0.000 0.987 168 G HN 0.598 nan 8.290 nan 0.000 0.547 169 G N 0.191 108.960 108.800 -0.052 0.000 2.985 169 G HA2 0.506 4.467 3.960 0.002 0.000 0.209 169 G HA3 0.506 4.467 3.960 0.002 0.000 0.209 169 G C 0.845 175.700 174.900 -0.075 0.000 1.165 169 G CA 0.696 45.761 45.100 -0.058 0.000 0.776 169 G HN 0.622 nan 8.290 nan 0.000 0.541 170 L N -0.053 121.106 121.223 -0.107 0.000 2.472 170 L HA 0.356 4.697 4.340 0.002 0.000 0.256 170 L C 0.613 177.457 176.870 -0.043 0.000 1.111 170 L CA -0.891 53.877 54.840 -0.118 0.000 0.800 170 L CB 0.569 42.462 42.059 -0.276 0.000 1.286 170 L HN -0.171 nan 8.230 nan 0.000 0.479 171 T N 1.410 115.948 114.554 -0.027 0.000 2.902 171 T HA 0.114 4.465 4.350 0.002 0.000 0.301 171 T C -2.207 172.514 174.700 0.034 0.000 1.012 171 T CA -0.620 61.479 62.100 -0.001 0.000 1.151 171 T CB 0.461 69.329 68.868 0.001 0.000 0.946 171 T HN 0.297 nan 8.240 nan 0.000 0.542 172 P HA 0.156 nan 4.420 nan 0.000 0.271 172 P C -0.243 177.074 177.300 0.028 0.000 1.238 172 P CA -0.167 62.935 63.100 0.004 0.000 0.794 172 P CB 0.439 32.108 31.700 -0.052 0.000 0.959 173 M N -0.120 119.494 119.600 0.024 0.000 2.602 173 M HA 0.614 5.095 4.480 0.002 0.000 0.312 173 M C -0.328 176.083 176.300 0.185 0.000 1.181 173 M CA -0.957 54.410 55.300 0.111 0.000 0.910 173 M CB 1.980 34.655 32.600 0.123 0.000 1.723 173 M HN 0.267 nan 8.290 nan 0.000 0.459 174 A N 1.492 124.462 122.820 0.250 0.000 2.306 174 A HA 0.818 5.139 4.320 0.002 0.000 0.314 174 A C -0.136 177.668 177.584 0.368 0.000 1.164 174 A CA -0.645 51.561 52.037 0.282 0.000 0.822 174 A CB 0.670 19.829 19.000 0.265 0.000 1.130 174 A HN 0.921 nan 8.150 nan 0.000 0.496 175 A N 2.019 124.990 122.820 0.251 0.000 2.309 175 A HA 0.596 4.917 4.320 0.002 0.000 0.290 175 A C 0.859 178.331 177.584 -0.186 0.000 1.206 175 A CA 0.255 52.201 52.037 -0.151 0.000 0.850 175 A CB -0.141 18.857 19.000 -0.003 0.000 1.118 175 A HN 1.444 nan 8.150 nan 0.000 0.523 176 G N 1.192 109.736 108.800 -0.426 0.000 2.714 176 G HA2 0.466 4.427 3.960 0.002 0.000 0.197 176 G HA3 0.466 4.427 3.960 0.002 0.000 0.197 176 G C -0.001 174.599 174.900 -0.499 0.000 1.449 176 G CA -0.311 44.257 45.100 -0.887 0.000 1.065 176 G HN 0.697 nan 8.290 nan 0.000 0.575 177 Q N -0.316 119.207 119.800 -0.461 0.000 2.396 177 Q HA 0.272 4.613 4.340 0.002 0.000 0.221 177 Q C 0.381 176.267 176.000 -0.191 0.000 1.025 177 Q CA -0.115 55.534 55.803 -0.256 0.000 0.946 177 Q CB 0.291 28.910 28.738 -0.198 0.000 1.224 177 Q HN 0.505 nan 8.270 nan 0.000 0.539 178 N N -0.521 118.101 118.700 -0.130 0.000 2.735 178 N HA -0.157 4.584 4.740 0.002 0.000 0.248 178 N C -1.102 174.351 175.510 -0.096 0.000 1.083 178 N CA 1.349 54.343 53.050 -0.093 0.000 0.703 178 N CB -1.545 36.902 38.487 -0.066 0.000 1.005 178 N HN 0.739 nan 8.380 nan 0.000 0.550 179 T N -5.235 109.247 114.554 -0.121 0.000 2.916 179 T HA 0.782 5.133 4.350 0.002 0.000 0.292 179 T C 1.289 175.958 174.700 -0.052 0.000 1.055 179 T CA -0.231 61.806 62.100 -0.104 0.000 1.009 179 T CB 2.256 70.981 68.868 -0.238 0.000 1.118 179 T HN 0.053 nan 8.240 nan 0.000 0.497 180 A N 1.263 124.093 122.820 0.016 0.000 1.902 180 A HA 0.212 4.533 4.320 0.002 0.000 0.217 180 A C 2.546 180.143 177.584 0.021 0.000 1.181 180 A CA 1.945 54.056 52.037 0.125 0.000 0.623 180 A CB -1.480 17.678 19.000 0.264 0.000 0.818 180 A HN 1.326 nan 8.150 nan 0.000 0.443 181 A N -0.082 122.625 122.820 -0.188 0.000 1.902 181 A HA -0.216 4.105 4.320 0.002 0.000 0.217 181 A C 1.818 179.301 177.584 -0.169 0.000 1.181 181 A CA 2.162 53.977 52.037 -0.370 0.000 0.623 181 A CB -0.793 17.727 19.000 -0.800 0.000 0.818 181 A HN 0.605 nan 8.150 nan 0.000 0.443 182 D N -0.413 119.914 120.400 -0.123 0.000 2.123 182 D HA -0.053 4.588 4.640 0.002 0.000 0.196 182 D C 2.003 178.276 176.300 -0.044 0.000 0.992 182 D CA 1.564 55.512 54.000 -0.087 0.000 0.833 182 D CB -0.150 40.579 40.800 -0.119 0.000 0.954 182 D HN 0.363 nan 8.370 nan 0.000 0.455 183 A N 0.027 122.840 122.820 -0.010 0.000 1.902 183 A HA -0.147 4.174 4.320 0.002 0.000 0.217 183 A C 2.177 179.798 177.584 0.062 0.000 1.181 183 A CA 1.317 53.379 52.037 0.041 0.000 0.623 183 A CB -0.457 18.598 19.000 0.093 0.000 0.818 183 A HN 0.252 nan 8.150 nan 0.000 0.443 184 M N -0.596 119.030 119.600 0.043 0.000 2.132 184 M HA -0.009 4.472 4.480 0.002 0.000 0.263 184 M C 2.177 178.464 176.300 -0.022 0.000 1.065 184 M CA 1.187 56.481 55.300 -0.010 0.000 1.122 184 M CB -1.163 31.373 32.600 -0.107 0.000 1.365 184 M HN 0.413 nan 8.290 nan 0.000 0.411 185 I N -0.202 120.350 120.570 -0.029 0.000 2.163 185 I HA -0.334 3.837 4.170 0.002 0.000 0.243 185 I C 2.621 178.734 176.117 -0.007 0.000 1.085 185 I CA 1.413 62.705 61.300 -0.014 0.000 1.347 185 I CB -0.383 37.612 38.000 -0.008 0.000 1.044 185 I HN 0.301 nan 8.210 nan 0.000 0.408 186 R N 0.514 121.009 120.500 -0.008 0.000 2.092 186 R HA -0.089 4.252 4.340 0.002 0.000 0.231 186 R C 2.360 178.661 176.300 0.001 0.000 1.119 186 R CA 1.334 57.430 56.100 -0.006 0.000 0.970 186 R CB -0.399 29.895 30.300 -0.010 0.000 0.864 186 R HN 0.370 nan 8.270 nan 0.000 0.440 187 A N 0.844 123.670 122.820 0.010 0.000 2.067 187 A HA -0.001 4.320 4.320 0.002 0.000 0.219 187 A C 2.116 179.701 177.584 0.002 0.000 1.158 187 A CA 1.438 53.483 52.037 0.015 0.000 0.661 187 A CB -0.225 18.799 19.000 0.040 0.000 0.801 187 A HN 0.366 nan 8.150 nan 0.000 0.452 188 A N -2.080 120.737 122.820 -0.004 0.000 2.218 188 A HA 0.427 4.748 4.320 0.002 0.000 0.209 188 A C 1.711 179.291 177.584 -0.007 0.000 1.168 188 A CA 1.225 53.256 52.037 -0.009 0.000 0.804 188 A CB -0.534 18.459 19.000 -0.011 0.000 0.834 188 A HN 1.752 nan 8.150 nan 0.000 0.482 189 G N -2.281 106.516 108.800 -0.004 0.000 2.163 189 G HA2 0.026 3.987 3.960 0.002 0.000 0.213 189 G HA3 0.026 3.987 3.960 0.002 0.000 0.213 189 G C 0.637 175.535 174.900 -0.002 0.000 0.991 189 G CA 0.143 45.241 45.100 -0.004 0.000 0.653 189 G HN 1.280 nan 8.290 nan 0.000 0.518 190 G N -0.424 108.376 108.800 -0.000 0.000 2.535 190 G HA2 0.625 4.586 3.960 0.002 0.000 0.303 190 G HA3 0.625 4.586 3.960 0.002 0.000 0.303 190 G C -0.136 174.764 174.900 0.001 0.000 1.237 190 G CA 0.413 45.514 45.100 0.003 0.000 0.986 190 G HN 0.767 nan 8.290 nan 0.000 0.494 191 S N -0.045 115.658 115.700 0.004 0.000 2.472 191 S HA 0.296 4.767 4.470 0.002 0.000 0.303 191 S C 0.003 174.605 174.600 0.003 0.000 1.099 191 S CA -0.703 57.496 58.200 -0.001 0.000 1.077 191 S CB 1.381 64.582 63.200 0.002 0.000 1.031 191 S HN 0.593 nan 8.310 nan 0.000 0.487 192 N N 1.897 120.590 118.700 -0.012 0.000 2.468 192 N HA 0.134 4.875 4.740 0.002 0.000 0.265 192 N C 0.978 176.487 175.510 -0.002 0.000 1.199 192 N CA -0.136 52.907 53.050 -0.012 0.000 0.928 192 N CB 1.126 39.579 38.487 -0.056 0.000 1.059 192 N HN 0.700 nan 8.380 nan 0.000 0.467 193 A N 5.095 127.932 122.820 0.028 0.000 1.972 193 A HA -0.074 4.247 4.320 0.002 0.000 0.219 193 A C 1.028 178.637 177.584 0.042 0.000 1.169 193 A CA 0.987 53.049 52.037 0.042 0.000 0.635 193 A CB -0.158 18.883 19.000 0.067 0.000 0.810 193 A HN 0.658 nan 8.150 nan 0.000 0.446 194 M N 1.194 120.809 119.600 0.026 0.000 2.120 194 M HA 0.360 4.841 4.480 0.002 0.000 0.354 194 M C -0.647 175.577 176.300 -0.125 0.000 1.287 194 M CA 0.331 55.642 55.300 0.019 0.000 1.103 194 M CB 1.057 33.677 32.600 0.034 0.000 1.623 194 M HN 0.263 nan 8.290 nan 0.000 0.471 195 Q N 0.639 120.403 119.800 -0.059 0.000 2.389 195 Q HA 0.610 4.951 4.340 0.002 0.000 0.277 195 Q C 0.662 176.650 176.000 -0.020 0.000 1.082 195 Q CA -0.039 55.706 55.803 -0.095 0.000 0.810 195 Q CB 2.291 31.011 28.738 -0.030 0.000 1.374 195 Q HN 1.012 nan 8.270 nan 0.000 0.422 196 G N 1.205 109.971 108.800 -0.056 0.000 2.176 196 G HA2 -0.232 3.729 3.960 0.002 0.000 0.232 196 G HA3 -0.232 3.729 3.960 0.002 0.000 0.232 196 G C -0.352 174.637 174.900 0.147 0.000 0.986 196 G CA 0.391 45.522 45.100 0.052 0.000 0.643 196 G HN 0.549 nan 8.290 nan 0.000 0.522 197 F N -0.457 119.487 119.950 -0.010 0.000 2.662 197 F HA 0.890 5.418 4.527 0.001 0.000 0.312 197 F C -0.287 175.495 175.800 -0.029 0.000 1.113 197 F CA -1.061 56.931 58.000 -0.012 0.000 0.951 197 F CB 1.105 40.102 39.000 -0.005 0.000 1.344 197 F HN 0.069 nan 8.300 nan 0.000 0.462 198 S N 1.770 117.547 115.700 0.127 0.000 2.621 198 S HA 0.797 5.268 4.470 0.002 0.000 0.302 198 S C -0.443 174.226 174.600 0.116 0.000 1.093 198 S CA -0.678 57.519 58.200 -0.004 0.000 1.017 198 S CB 1.457 64.659 63.200 0.003 0.000 1.077 198 S HN 0.824 nan 8.310 nan 0.000 0.517 199 R N -0.336 120.151 120.500 -0.021 0.000 3.952 199 R HA -0.228 4.113 4.340 0.002 0.000 0.406 199 R C -1.122 175.166 176.300 -0.020 0.000 0.241 199 R CA 1.230 57.324 56.100 -0.009 0.000 1.300 199 R CB -1.443 28.936 30.300 0.132 0.000 1.045 199 R HN 0.703 nan 8.270 nan 0.000 0.542 200 Y N 0.722 121.147 120.300 0.209 0.000 2.509 200 Y HA 0.624 5.175 4.550 0.002 0.000 0.341 200 Y C 0.732 176.713 175.900 0.136 0.000 1.038 200 Y CA -0.615 57.614 58.100 0.216 0.000 1.089 200 Y CB 1.752 40.269 38.460 0.095 0.000 1.241 200 Y HN 0.169 nan 8.280 nan 0.000 0.468 201 R N 2.000 122.636 120.500 0.227 0.000 2.673 201 R HA 0.424 4.765 4.340 0.002 0.000 0.281 201 R C -3.026 173.294 176.300 0.033 0.000 0.991 201 R CA -2.241 53.843 56.100 -0.026 0.000 0.896 201 R CB 2.035 32.068 30.300 -0.444 0.000 1.201 201 R HN 0.320 nan 8.270 nan 0.000 0.457 202 P HA 0.024 nan 4.420 nan 0.000 0.268 202 P C -0.359 176.944 177.300 0.006 0.000 1.205 202 P CA -0.019 63.102 63.100 0.034 0.000 0.771 202 P CB 0.490 32.205 31.700 0.026 0.000 0.858 203 L N 2.040 123.276 121.223 0.021 0.000 2.490 203 L HA 0.137 4.478 4.340 0.002 0.000 0.274 203 L C 0.966 177.837 176.870 0.002 0.000 1.201 203 L CA 0.601 55.450 54.840 0.015 0.000 0.869 203 L CB -0.093 41.974 42.059 0.015 0.000 1.123 203 L HN 0.495 nan 8.230 nan 0.000 0.484 204 S N 1.460 117.160 115.700 -0.000 0.000 2.568 204 S HA 0.231 4.702 4.470 0.002 0.000 0.293 204 S C 0.337 174.943 174.600 0.011 0.000 1.089 204 S CA -0.859 57.340 58.200 -0.001 0.000 0.945 204 S CB 2.118 65.310 63.200 -0.014 0.000 1.077 204 S HN 0.707 nan 8.310 nan 0.000 0.485 205 Q N 0.972 120.779 119.800 0.012 0.000 2.061 205 Q HA -0.215 4.126 4.340 0.002 0.000 0.204 205 Q C 1.926 177.940 176.000 0.022 0.000 0.984 205 Q CA 2.251 58.066 55.803 0.019 0.000 0.846 205 Q CB -0.210 28.538 28.738 0.016 0.000 0.902 205 Q HN 0.908 nan 8.270 nan 0.000 0.421 206 E N -0.852 119.357 120.200 0.016 0.000 2.072 206 E HA -0.140 4.211 4.350 0.002 0.000 0.191 206 E C 1.926 178.541 176.600 0.025 0.000 0.985 206 E CA 1.431 57.842 56.400 0.018 0.000 0.801 206 E CB -0.680 29.026 29.700 0.011 0.000 0.750 206 E HN 0.442 nan 8.360 nan 0.000 0.452 207 G N 1.595 110.408 108.800 0.022 0.000 2.402 207 G HA2 -0.167 3.794 3.960 0.002 0.000 0.216 207 G HA3 -0.167 3.794 3.960 0.002 0.000 0.216 207 G C 1.829 176.764 174.900 0.058 0.000 1.162 207 G CA 1.145 46.266 45.100 0.036 0.000 0.777 207 G HN 0.213 nan 8.290 nan 0.000 0.539 208 V N 1.160 121.106 119.914 0.053 0.000 2.295 208 V HA -0.138 3.983 4.120 0.002 0.000 0.246 208 V C 2.784 178.916 176.094 0.065 0.000 1.049 208 V CA 1.496 63.835 62.300 0.066 0.000 1.024 208 V CB -0.380 31.479 31.823 0.060 0.000 0.648 208 V HN 0.383 nan 8.190 nan 0.000 0.447 209 I N 0.505 121.107 120.570 0.053 0.000 2.226 209 I HA -0.244 3.927 4.170 0.002 0.000 0.245 209 I C 2.630 178.776 176.117 0.049 0.000 1.100 209 I CA 1.565 62.894 61.300 0.049 0.000 1.374 209 I CB -0.558 37.465 38.000 0.038 0.000 1.057 209 I HN 0.292 nan 8.210 nan 0.000 0.413 210 A N 0.544 123.393 122.820 0.048 0.000 1.969 210 A HA -0.199 4.122 4.320 0.002 0.000 0.218 210 A C 2.478 180.096 177.584 0.056 0.000 1.169 210 A CA 1.931 53.997 52.037 0.048 0.000 0.635 210 A CB -0.723 18.305 19.000 0.047 0.000 0.810 210 A HN 0.532 nan 8.150 nan 0.000 0.445 211 S N -0.693 115.049 115.700 0.069 0.000 2.402 211 S HA 0.233 4.704 4.470 0.002 0.000 0.229 211 S C 1.262 175.902 174.600 0.066 0.000 1.021 211 S CA 1.226 59.471 58.200 0.075 0.000 0.974 211 S CB -0.736 62.522 63.200 0.096 0.000 0.800 211 S HN 2.061 nan 8.310 nan 0.000 0.484 212 A N 1.724 124.584 122.820 0.066 0.000 2.610 212 A HA -0.088 4.233 4.320 0.002 0.000 0.299 212 A C -1.712 175.914 177.584 0.069 0.000 1.487 212 A CA 0.465 52.540 52.037 0.064 0.000 0.743 212 A CB -2.323 16.708 19.000 0.051 0.000 1.070 212 A HN 0.642 nan 8.150 nan 0.000 0.439 213 P HA 0.193 nan 4.420 nan 0.000 0.269 213 P C 0.104 177.458 177.300 0.091 0.000 1.209 213 P CA 0.031 63.184 63.100 0.088 0.000 0.776 213 P CB 0.659 32.424 31.700 0.109 0.000 0.876 214 D N 0.795 121.240 120.400 0.074 0.000 2.271 214 D HA 0.066 4.707 4.640 0.002 0.000 0.206 214 D C 0.441 176.789 176.300 0.079 0.000 0.967 214 D CA 1.002 55.040 54.000 0.062 0.000 0.867 214 D CB 0.310 41.127 40.800 0.029 0.000 0.960 214 D HN 0.192 nan 8.370 nan 0.000 0.509 215 L N 1.062 122.344 121.223 0.098 0.000 2.431 215 L HA 0.350 4.691 4.340 0.002 0.000 0.266 215 L C -1.658 175.302 176.870 0.149 0.000 0.978 215 L CA -0.726 54.187 54.840 0.121 0.000 0.822 215 L CB 2.597 44.708 42.059 0.087 0.000 1.310 215 L HN -0.250 nan 8.230 nan 0.000 0.409 216 L N 5.687 127.027 121.223 0.196 0.000 2.272 216 L HA 0.509 4.850 4.340 0.002 0.000 0.289 216 L C -1.356 175.580 176.870 0.111 0.000 1.032 216 L CA -0.481 54.449 54.840 0.150 0.000 0.810 216 L CB 1.396 43.550 42.059 0.158 0.000 1.205 216 L HN 0.769 nan 8.230 nan 0.000 0.422 217 L N 6.851 128.143 121.223 0.115 0.000 2.317 217 L HA 0.682 5.023 4.340 0.002 0.000 0.281 217 L C -0.854 176.086 176.870 0.117 0.000 1.024 217 L CA -0.103 54.841 54.840 0.173 0.000 0.810 217 L CB 1.650 43.879 42.059 0.283 0.000 1.240 217 L HN 0.674 nan 8.230 nan 0.000 0.427 218 I N 2.077 122.711 120.570 0.106 0.000 2.984 218 I HA 0.448 4.619 4.170 0.002 0.000 0.303 218 I C -0.548 175.633 176.117 0.106 0.000 1.381 218 I CA -0.281 60.999 61.300 -0.033 0.000 0.988 218 I CB 2.538 40.442 38.000 -0.160 0.000 1.307 218 I HN 0.795 nan 8.210 nan 0.000 0.460 219 T N 0.159 114.777 114.554 0.108 0.000 2.881 219 T HA 0.259 4.610 4.350 0.002 0.000 0.278 219 T C 1.194 175.915 174.700 0.035 0.000 0.982 219 T CA 0.265 62.431 62.100 0.110 0.000 0.989 219 T CB 1.395 70.351 68.868 0.147 0.000 1.058 219 T HN 0.795 nan 8.240 nan 0.000 0.529 220 T N -1.051 113.523 114.554 0.034 0.000 2.788 220 T HA -0.136 4.215 4.350 0.002 0.000 0.268 220 T C 1.288 175.992 174.700 0.007 0.000 1.044 220 T CA 1.423 63.532 62.100 0.014 0.000 1.139 220 T CB -0.701 68.177 68.868 0.016 0.000 0.867 220 T HN 0.613 nan 8.240 nan 0.000 0.454 221 D N 1.569 121.979 120.400 0.018 0.000 2.178 221 D HA 0.064 4.705 4.640 0.002 0.000 0.202 221 D C 2.403 178.697 176.300 -0.010 0.000 0.974 221 D CA 1.170 55.177 54.000 0.011 0.000 0.841 221 D CB -0.891 39.925 40.800 0.026 0.000 0.953 221 D HN 0.577 nan 8.370 nan 0.000 0.478 222 G N 0.617 109.404 108.800 -0.021 0.000 2.421 222 G HA2 -0.203 3.758 3.960 0.002 0.000 0.216 222 G HA3 -0.203 3.758 3.960 0.002 0.000 0.216 222 G C 1.837 176.689 174.900 -0.079 0.000 1.171 222 G CA 0.741 45.801 45.100 -0.067 0.000 0.775 222 G HN 0.239 nan 8.290 nan 0.000 0.543 223 V N 0.872 120.745 119.914 -0.069 0.000 2.343 223 V HA -0.153 3.968 4.120 0.002 0.000 0.247 223 V C 2.650 178.713 176.094 -0.052 0.000 1.051 223 V CA 2.201 64.457 62.300 -0.074 0.000 1.036 223 V CB -0.441 31.347 31.823 -0.059 0.000 0.654 223 V HN 0.426 nan 8.190 nan 0.000 0.451 224 K N 0.444 120.825 120.400 -0.032 0.000 2.032 224 K HA -0.227 4.094 4.320 0.002 0.000 0.209 224 K C 2.175 178.760 176.600 -0.025 0.000 1.048 224 K CA 1.775 58.049 56.287 -0.021 0.000 0.927 224 K CB -0.349 32.146 32.500 -0.007 0.000 0.712 224 K HN 0.438 nan 8.250 nan 0.000 0.441 225 A N 0.996 123.798 122.820 -0.031 0.000 1.969 225 A HA -0.084 4.237 4.320 0.002 0.000 0.218 225 A C 2.025 179.585 177.584 -0.041 0.000 1.169 225 A CA 1.139 53.157 52.037 -0.031 0.000 0.635 225 A CB -0.429 18.552 19.000 -0.032 0.000 0.810 225 A HN 0.331 nan 8.150 nan 0.000 0.445 226 L N -1.942 119.246 121.223 -0.058 0.000 2.395 226 L HA 0.115 4.457 4.340 0.002 0.000 0.218 226 L C 2.084 178.922 176.870 -0.054 0.000 1.130 226 L CA 0.732 55.532 54.840 -0.067 0.000 0.826 226 L CB -0.304 41.693 42.059 -0.103 0.000 0.941 226 L HN 0.615 nan 8.230 nan 0.000 0.451 227 G N -0.172 108.602 108.800 -0.044 0.000 2.399 227 G HA2 -0.284 3.677 3.960 0.002 0.000 0.216 227 G HA3 -0.284 3.677 3.960 0.002 0.000 0.216 227 G C 0.331 175.214 174.900 -0.029 0.000 1.096 227 G CA 0.177 45.259 45.100 -0.030 0.000 0.650 227 G HN 0.540 nan 8.290 nan 0.000 0.512 228 S N -1.136 114.539 115.700 -0.043 0.000 2.587 228 S HA 0.675 5.146 4.470 0.002 0.000 0.269 228 S C 1.082 175.640 174.600 -0.071 0.000 1.154 228 S CA 0.740 58.918 58.200 -0.037 0.000 0.824 228 S CB 1.081 64.273 63.200 -0.013 0.000 1.118 228 S HN 1.654 nan 8.310 nan 0.000 0.462 229 S N 0.259 115.927 115.700 -0.053 0.000 2.402 229 S HA -0.075 4.396 4.470 0.002 0.000 0.229 229 S C 1.387 175.907 174.600 -0.133 0.000 1.021 229 S CA 1.387 59.528 58.200 -0.099 0.000 0.974 229 S CB -0.723 62.480 63.200 0.004 0.000 0.800 229 S HN 0.742 nan 8.310 nan 0.000 0.484 230 E N 2.220 122.426 120.200 0.010 0.000 2.204 230 E HA 0.012 4.363 4.350 0.002 0.000 0.194 230 E C 1.501 178.101 176.600 0.001 0.000 0.989 230 E CA 0.700 57.169 56.400 0.115 0.000 0.824 230 E CB -0.457 29.322 29.700 0.130 0.000 0.756 230 E HN 0.489 nan 8.360 nan 0.000 0.477 231 N N -0.108 118.543 118.700 -0.081 0.000 2.459 231 N HA -0.060 4.681 4.740 0.002 0.000 0.181 231 N C 1.576 176.969 175.510 -0.195 0.000 1.046 231 N CA 0.515 53.508 53.050 -0.094 0.000 0.904 231 N CB -0.077 38.365 38.487 -0.076 0.000 0.964 231 N HN 0.300 nan 8.380 nan 0.000 0.444 232 I N -0.660 119.663 120.570 -0.412 0.000 2.208 232 I HA -0.241 3.930 4.170 0.002 0.000 0.245 232 I C 1.394 177.207 176.117 -0.507 0.000 1.097 232 I CA 1.224 62.153 61.300 -0.619 0.000 1.363 232 I CB -0.253 37.079 38.000 -1.114 0.000 1.051 232 I HN 0.195 nan 8.210 nan 0.000 0.413 233 W N 0.976 122.275 121.300 -0.003 0.000 2.937 233 W HA 0.005 4.665 4.660 0.000 0.000 0.245 233 W C 2.047 178.565 176.519 -0.003 0.000 1.306 233 W CA -0.107 57.237 57.345 -0.001 0.000 1.470 233 W CB -0.184 29.276 29.460 0.000 0.000 1.132 233 W HN -0.045 nan 8.180 nan 0.000 0.675 234 K N 0.410 120.874 120.400 0.107 0.000 2.404 234 K HA 0.121 4.442 4.320 0.002 0.000 0.194 234 K C 0.625 177.243 176.600 0.029 0.000 1.023 234 K CA 0.003 56.330 56.287 0.066 0.000 1.094 234 K CB 0.059 32.581 32.500 0.036 0.000 0.841 234 K HN 0.103 nan 8.250 nan 0.000 0.523 235 L N 2.442 123.667 121.223 0.003 0.000 2.483 235 L HA 0.072 4.413 4.340 0.002 0.000 0.275 235 L C -2.103 174.779 176.870 0.020 0.000 1.220 235 L CA -1.939 52.895 54.840 -0.010 0.000 0.833 235 L CB -0.202 41.828 42.059 -0.048 0.000 1.102 235 L HN -0.202 nan 8.230 nan 0.000 0.490 236 P HA -0.012 nan 4.420 nan 0.000 0.260 236 P C 0.708 178.029 177.300 0.035 0.000 1.185 236 P CA 1.068 64.181 63.100 0.021 0.000 0.763 236 P CB 0.518 32.225 31.700 0.012 0.000 0.776 237 G N 3.309 112.135 108.800 0.042 0.000 2.234 237 G HA2 -0.393 3.568 3.960 0.002 0.000 0.260 237 G HA3 -0.393 3.568 3.960 0.002 0.000 0.260 237 G C 0.982 175.928 174.900 0.075 0.000 0.987 237 G CA 0.484 45.615 45.100 0.051 0.000 0.625 237 G HN 0.461 nan 8.290 nan 0.000 0.532 238 M N 1.388 121.047 119.600 0.098 0.000 2.213 238 M HA 0.379 4.860 4.480 0.002 0.000 0.263 238 M C 2.681 179.085 176.300 0.173 0.000 1.062 238 M CA 2.503 57.901 55.300 0.164 0.000 1.105 238 M CB -0.489 32.239 32.600 0.213 0.000 1.385 238 M HN 0.799 nan 8.290 nan 0.000 0.417 239 A N -0.762 122.135 122.820 0.128 0.000 2.070 239 A HA -0.032 4.289 4.320 0.002 0.000 0.220 239 A C 1.564 179.169 177.584 0.035 0.000 1.159 239 A CA 1.053 53.136 52.037 0.077 0.000 0.656 239 A CB -0.812 18.222 19.000 0.056 0.000 0.800 239 A HN 0.489 nan 8.150 nan 0.000 0.453 240 L N 1.037 122.287 121.223 0.046 0.000 3.034 240 L HA 0.191 4.532 4.340 0.002 0.000 0.245 240 L C 0.314 177.210 176.870 0.042 0.000 1.295 240 L CA -0.097 54.761 54.840 0.030 0.000 1.068 240 L CB -0.038 42.038 42.059 0.027 0.000 1.426 240 L HN 0.405 nan 8.230 nan 0.000 0.531 241 T N -5.729 108.859 114.554 0.057 0.000 2.916 241 T HA 0.451 4.802 4.350 0.002 0.000 0.292 241 T C -2.289 172.452 174.700 0.068 0.000 1.055 241 T CA -1.947 60.197 62.100 0.073 0.000 1.009 241 T CB 2.323 71.256 68.868 0.109 0.000 1.118 241 T HN -0.273 nan 8.240 nan 0.000 0.497 242 P HA 0.009 nan 4.420 nan 0.000 0.217 242 P C 1.698 179.102 177.300 0.174 0.000 1.150 242 P CA 1.441 64.626 63.100 0.142 0.000 0.832 242 P CB -0.263 31.512 31.700 0.126 0.000 0.787 243 A N -0.095 122.808 122.820 0.137 0.000 1.908 243 A HA -0.114 4.207 4.320 0.002 0.000 0.218 243 A C 2.479 180.056 177.584 -0.012 0.000 1.181 243 A CA 2.175 54.297 52.037 0.141 0.000 0.627 243 A CB -1.866 17.283 19.000 0.248 0.000 0.818 243 A HN 0.292 nan 8.150 nan 0.000 0.445 244 G N -0.589 108.231 108.800 0.033 0.000 2.403 244 G HA2 -0.146 3.815 3.960 0.002 0.000 0.216 244 G HA3 -0.146 3.815 3.960 0.002 0.000 0.216 244 G C 1.577 176.282 174.900 -0.325 0.000 1.154 244 G CA 0.823 45.838 45.100 -0.142 0.000 0.784 244 G HN 0.408 nan 8.290 nan 0.000 0.538 245 K N 0.321 120.597 120.400 -0.208 0.000 2.152 245 K HA -0.077 4.244 4.320 0.002 0.000 0.206 245 K C 1.628 177.935 176.600 -0.488 0.000 1.048 245 K CA 0.973 57.061 56.287 -0.331 0.000 0.933 245 K CB -0.249 32.040 32.500 -0.351 0.000 0.721 245 K HN 0.460 nan 8.250 nan 0.000 0.447 246 H N 0.264 119.186 119.070 -0.246 0.000 2.652 246 H HA 0.176 4.733 4.556 0.001 0.000 0.274 246 H C -0.194 174.924 175.328 -0.351 0.000 1.021 246 H CA -0.116 55.795 56.048 -0.228 0.000 1.187 246 H CB 0.509 30.192 29.762 -0.133 0.000 1.505 246 H HN 0.074 nan 8.280 nan 0.000 0.530 247 K N 1.416 121.446 120.400 -0.617 0.000 3.311 247 K HA -0.223 4.098 4.320 0.002 0.000 0.270 247 K C 0.188 176.600 176.600 -0.312 0.000 0.927 247 K CA 0.254 55.886 56.287 -1.092 0.000 0.706 247 K CB -0.928 31.040 32.500 -0.886 0.000 1.418 247 K HN 0.237 nan 8.250 nan 0.000 0.459 248 R N 1.815 122.251 120.500 -0.107 0.000 2.196 248 R HA 0.411 4.752 4.340 0.002 0.000 0.340 248 R C -0.145 176.333 176.300 0.295 0.000 1.043 248 R CA -0.442 55.724 56.100 0.109 0.000 0.883 248 R CB 0.475 30.814 30.300 0.066 0.000 1.078 248 R HN 0.396 nan 8.270 nan 0.000 0.462 249 L N 1.758 123.147 121.223 0.277 0.000 2.415 249 L HA 0.753 5.094 4.340 0.002 0.000 0.256 249 L C -2.017 174.943 176.870 0.150 0.000 1.010 249 L CA -1.423 53.575 54.840 0.262 0.000 0.826 249 L CB 1.946 44.198 42.059 0.321 0.000 1.405 249 L HN 0.492 nan 8.230 nan 0.000 0.410 250 L N 2.586 123.879 121.223 0.116 0.000 2.441 250 L HA 0.653 4.994 4.340 0.002 0.000 0.270 250 L C -1.284 175.630 176.870 0.074 0.000 0.973 250 L CA -0.246 54.644 54.840 0.085 0.000 0.842 250 L CB 1.913 44.017 42.059 0.075 0.000 1.239 250 L HN 0.495 nan 8.230 nan 0.000 0.406 251 V N 5.723 125.672 119.914 0.058 0.000 2.394 251 V HA 0.681 4.802 4.120 0.002 0.000 0.282 251 V C -0.284 175.837 176.094 0.045 0.000 1.031 251 V CA -0.574 61.753 62.300 0.045 0.000 0.881 251 V CB 1.602 33.442 31.823 0.027 0.000 0.982 251 V HN 0.527 nan 8.190 nan 0.000 0.451 252 V N 2.877 122.824 119.914 0.055 0.000 2.735 252 V HA 0.363 4.484 4.120 0.002 0.000 0.310 252 V C -0.284 175.832 176.094 0.036 0.000 1.061 252 V CA -0.940 61.383 62.300 0.039 0.000 0.913 252 V CB 2.188 34.031 31.823 0.034 0.000 1.005 252 V HN 0.964 nan 8.190 nan 0.000 0.428 253 D N 2.234 122.645 120.400 0.019 0.000 2.583 253 D HA -0.050 4.591 4.640 0.002 0.000 0.232 253 D C 0.839 177.150 176.300 0.019 0.000 1.128 253 D CA 0.528 54.538 54.000 0.016 0.000 0.859 253 D CB 0.961 41.763 40.800 0.003 0.000 1.169 253 D HN 0.626 nan 8.370 nan 0.000 0.481 254 D N 2.833 123.253 120.400 0.033 0.000 2.104 254 D HA -0.189 4.452 4.640 0.002 0.000 0.194 254 D C 1.701 178.009 176.300 0.013 0.000 0.994 254 D CA 1.305 55.330 54.000 0.042 0.000 0.830 254 D CB 0.004 40.838 40.800 0.056 0.000 0.959 254 D HN 0.465 nan 8.370 nan 0.000 0.452 255 M N 0.297 119.903 119.600 0.009 0.000 2.229 255 M HA 0.033 4.514 4.480 0.002 0.000 0.264 255 M C 2.237 178.515 176.300 -0.036 0.000 1.063 255 M CA 0.834 56.134 55.300 -0.001 0.000 1.114 255 M CB -0.993 31.613 32.600 0.010 0.000 1.387 255 M HN 0.068 nan 8.290 nan 0.000 0.420 256 A N -0.038 122.758 122.820 -0.040 0.000 1.898 256 A HA -0.130 4.191 4.320 0.002 0.000 0.216 256 A C 2.208 179.713 177.584 -0.131 0.000 1.181 256 A CA 1.255 53.252 52.037 -0.067 0.000 0.620 256 A CB -0.786 18.188 19.000 -0.043 0.000 0.819 256 A HN 0.407 nan 8.150 nan 0.000 0.442 257 L N -1.029 120.126 121.223 -0.113 0.000 2.072 257 L HA 0.110 4.451 4.340 0.002 0.000 0.205 257 L C 1.667 178.354 176.870 -0.305 0.000 1.079 257 L CA 1.741 56.478 54.840 -0.171 0.000 0.752 257 L CB -0.103 41.904 42.059 -0.086 0.000 0.906 257 L HN 0.355 nan 8.230 nan 0.000 0.436 258 L N -1.858 119.236 121.223 -0.215 0.000 2.966 258 L HA 0.342 4.683 4.340 0.002 0.000 0.262 258 L C 1.861 178.715 176.870 -0.027 0.000 1.165 258 L CA 0.436 55.179 54.840 -0.162 0.000 0.978 258 L CB -0.013 42.029 42.059 -0.029 0.000 1.337 258 L HN 0.227 nan 8.230 nan 0.000 0.563 259 G N -0.770 107.980 108.800 -0.083 0.000 2.777 259 G HA2 -0.044 3.917 3.960 0.002 0.000 0.211 259 G HA3 -0.044 3.917 3.960 0.002 0.000 0.211 259 G C 0.544 175.540 174.900 0.160 0.000 1.149 259 G CA -0.264 44.873 45.100 0.061 0.000 0.785 259 G HN 0.254 nan 8.290 nan 0.000 0.536 260 F N -0.145 119.808 119.950 0.005 0.000 2.891 260 F HA -0.171 4.357 4.527 0.002 0.000 0.272 260 F C 1.396 177.195 175.800 -0.002 0.000 1.004 260 F CA 0.136 58.141 58.000 0.009 0.000 0.938 260 F CB -1.377 37.619 39.000 -0.006 0.000 0.939 260 F HN 0.308 nan 8.300 nan 0.000 0.833 261 G N -0.144 108.696 108.800 0.066 0.000 2.828 261 G HA2 0.588 4.549 3.960 0.002 0.000 0.244 261 G HA3 0.588 4.549 3.960 0.002 0.000 0.244 261 G C 0.798 175.753 174.900 0.092 0.000 1.365 261 G CA -0.697 44.436 45.100 0.054 0.000 1.041 261 G HN 0.209 nan 8.290 nan 0.000 0.560 262 L N 0.055 121.330 121.223 0.088 0.000 2.265 262 L HA -0.022 4.319 4.340 0.002 0.000 0.215 262 L C 2.187 179.173 176.870 0.192 0.000 1.117 262 L CA 0.864 55.812 54.840 0.179 0.000 0.782 262 L CB -0.054 42.075 42.059 0.118 0.000 0.914 262 L HN 0.376 nan 8.230 nan 0.000 0.441 263 E N -0.722 119.536 120.200 0.097 0.000 2.489 263 E HA -0.031 4.320 4.350 0.002 0.000 0.193 263 E C 1.921 178.536 176.600 0.025 0.000 1.057 263 E CA 0.319 56.746 56.400 0.045 0.000 0.866 263 E CB -0.082 29.622 29.700 0.007 0.000 0.916 263 E HN 0.398 nan 8.360 nan 0.000 0.500 264 T N 1.499 116.099 114.554 0.076 0.000 2.665 264 T HA -0.131 4.220 4.350 0.002 0.000 0.268 264 T C -0.835 173.848 174.700 -0.027 0.000 1.035 264 T CA 1.346 63.453 62.100 0.013 0.000 1.151 264 T CB -1.075 67.859 68.868 0.108 0.000 0.862 264 T HN 0.181 nan 8.240 nan 0.000 0.438 265 P HA -0.140 nan 4.420 nan 0.000 0.216 265 P C 1.729 178.981 177.300 -0.079 0.000 1.150 265 P CA 1.242 64.266 63.100 -0.127 0.000 0.837 265 P CB -0.199 31.353 31.700 -0.245 0.000 0.786 266 Q N -0.562 119.204 119.800 -0.056 0.000 2.119 266 Q HA -0.093 4.248 4.340 0.002 0.000 0.201 266 Q C 1.719 177.696 176.000 -0.039 0.000 0.972 266 Q CA 1.541 57.319 55.803 -0.041 0.000 0.847 266 Q CB -1.103 27.618 28.738 -0.027 0.000 0.903 266 Q HN 0.031 nan 8.270 nan 0.000 0.433 267 V N 1.544 121.431 119.914 -0.046 0.000 2.307 267 V HA -0.245 3.876 4.120 0.002 0.000 0.245 267 V C 2.435 178.500 176.094 -0.049 0.000 1.045 267 V CA 1.568 63.838 62.300 -0.051 0.000 1.024 267 V CB -0.561 31.215 31.823 -0.080 0.000 0.651 267 V HN 0.373 nan 8.190 nan 0.000 0.449 268 L N 0.168 121.358 121.223 -0.055 0.000 2.046 268 L HA -0.174 4.167 4.340 0.002 0.000 0.208 268 L C 2.740 179.590 176.870 -0.034 0.000 1.077 268 L CA 1.620 56.434 54.840 -0.044 0.000 0.747 268 L CB -0.832 41.202 42.059 -0.042 0.000 0.896 268 L HN 0.369 nan 8.230 nan 0.000 0.432 269 A N -0.518 122.280 122.820 -0.037 0.000 1.933 269 A HA -0.283 4.038 4.320 0.002 0.000 0.218 269 A C 2.259 179.830 177.584 -0.021 0.000 1.175 269 A CA 1.889 53.908 52.037 -0.030 0.000 0.628 269 A CB -0.510 18.469 19.000 -0.035 0.000 0.814 269 A HN 0.490 nan 8.150 nan 0.000 0.444 270 Q N -1.082 118.706 119.800 -0.020 0.000 2.123 270 Q HA -0.102 4.239 4.340 0.002 0.000 0.199 270 Q C 1.938 177.935 176.000 -0.005 0.000 0.966 270 Q CA 1.339 57.136 55.803 -0.011 0.000 0.845 270 Q CB -0.200 28.533 28.738 -0.009 0.000 0.907 270 Q HN 0.529 nan 8.270 nan 0.000 0.439 271 L N 0.881 122.100 121.223 -0.007 0.000 2.046 271 L HA -0.147 4.194 4.340 0.002 0.000 0.208 271 L C 2.353 179.224 176.870 0.000 0.000 1.077 271 L CA 1.925 56.766 54.840 0.001 0.000 0.747 271 L CB -0.591 41.465 42.059 -0.005 0.000 0.896 271 L HN 0.158 nan 8.230 nan 0.000 0.432 272 R N -0.665 119.830 120.500 -0.007 0.000 2.073 272 R HA -0.193 4.148 4.340 0.002 0.000 0.234 272 R C 2.348 178.645 176.300 -0.006 0.000 1.134 272 R CA 1.602 57.698 56.100 -0.007 0.000 0.952 272 R CB -0.376 29.917 30.300 -0.012 0.000 0.850 272 R HN 0.487 nan 8.270 nan 0.000 0.433 273 E N 0.728 120.924 120.200 -0.007 0.000 2.110 273 E HA -0.236 4.115 4.350 0.002 0.000 0.193 273 E C 1.724 178.322 176.600 -0.002 0.000 0.988 273 E CA 1.320 57.717 56.400 -0.006 0.000 0.804 273 E CB 0.071 29.767 29.700 -0.006 0.000 0.745 273 E HN 0.085 nan 8.360 nan 0.000 0.458 274 K N 0.489 120.891 120.400 0.003 0.000 2.057 274 K HA -0.077 4.244 4.320 0.002 0.000 0.207 274 K C 2.218 178.821 176.600 0.005 0.000 1.049 274 K CA 1.583 57.875 56.287 0.008 0.000 0.931 274 K CB -0.274 32.237 32.500 0.019 0.000 0.714 274 K HN 0.118 nan 8.250 nan 0.000 0.440 275 M N 0.335 119.938 119.600 0.005 0.000 2.175 275 M HA -0.112 4.369 4.480 0.002 0.000 0.264 275 M C 1.901 178.197 176.300 -0.006 0.000 1.063 275 M CA 1.384 56.685 55.300 0.001 0.000 1.119 275 M CB -0.241 32.361 32.600 0.004 0.000 1.377 275 M HN 0.148 nan 8.290 nan 0.000 0.415 276 E N 0.539 120.735 120.200 -0.007 0.000 2.110 276 E HA -0.209 4.142 4.350 0.002 0.000 0.193 276 E C 1.933 178.525 176.600 -0.013 0.000 0.988 276 E CA 1.249 57.644 56.400 -0.010 0.000 0.804 276 E CB -0.261 29.434 29.700 -0.009 0.000 0.745 276 E HN 0.637 nan 8.360 nan 0.000 0.458 277 Q N -0.189 119.604 119.800 -0.012 0.000 2.226 277 Q HA -0.079 4.262 4.340 0.002 0.000 0.204 277 Q C 1.082 177.067 176.000 -0.026 0.000 0.975 277 Q CA 0.759 56.553 55.803 -0.016 0.000 0.866 277 Q CB -0.025 28.706 28.738 -0.011 0.000 0.915 277 Q HN 0.267 nan 8.270 nan 0.000 0.440 278 M N 0.000 119.582 119.600 -0.030 0.000 2.572 278 M HA 0.000 4.481 4.480 0.002 0.000 0.227 278 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 278 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 278 M HN 0.000 nan 8.290 nan 0.000 0.411