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 1tzb_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQLLQDYLNW ENYILRRVDF PTSYVVEGEV VRIEAMPRLY ISGMGGSGVV DATA SEQUENCE ADLIRDFSLT WNWEVEVIAV KDYFLKARDG LLIAVSYSGN TIETLYTVEY DATA SEQUENCE AKRRRIPAVA ITTGGRLAQM GVPTVIVPKA SAPRAALPQL LTAALHVVAK DATA SEQUENCE VYGIDVKIPE GLEPPNEALI HKLVEEFQKR PTIIAAESMR GVAYRVKNEF DATA SEQUENCE NENAKIEPSV EILPEAHHNW IEGSERAVVA LTSPHIPKEH QERVKATVEI DATA SEQUENCE VGGSIYAVEM HPKGVLSFLR DVGIASVKLA EIRGVNPLAT PRIDALKRRL DATA SEQUENCE Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 Q N 3.152 122.948 119.800 -0.007 0.000 2.061 3 Q HA -0.074 4.261 4.340 -0.007 0.000 0.204 3 Q C 1.616 177.598 176.000 -0.030 0.000 0.984 3 Q CA 1.978 57.775 55.803 -0.010 0.000 0.846 3 Q CB -0.126 28.604 28.738 -0.013 0.000 0.902 3 Q HN 0.889 nan 8.270 nan 0.000 0.421 4 L N 0.148 121.345 121.223 -0.043 0.000 2.027 4 L HA -0.215 4.121 4.340 -0.007 0.000 0.206 4 L C 2.389 179.223 176.870 -0.062 0.000 1.074 4 L CA 0.856 55.637 54.840 -0.099 0.000 0.745 4 L CB -0.302 41.742 42.059 -0.025 0.000 0.898 4 L HN 0.321 nan 8.230 nan 0.000 0.433 5 L N -0.773 120.468 121.223 0.031 0.000 2.083 5 L HA -0.270 4.066 4.340 -0.007 0.000 0.209 5 L C 2.677 179.545 176.870 -0.002 0.000 1.083 5 L CA 1.245 56.115 54.840 0.050 0.000 0.752 5 L CB -0.531 41.535 42.059 0.011 0.000 0.899 5 L HN 0.413 nan 8.230 nan 0.000 0.433 6 Q N 0.045 119.839 119.800 -0.010 0.000 2.096 6 Q HA -0.248 4.088 4.340 -0.007 0.000 0.204 6 Q C 1.678 177.675 176.000 -0.005 0.000 0.982 6 Q CA 1.893 57.694 55.803 -0.003 0.000 0.850 6 Q CB 0.085 28.834 28.738 0.017 0.000 0.901 6 Q HN 0.500 nan 8.270 nan 0.000 0.422 7 D N -0.695 119.697 120.400 -0.013 0.000 2.077 7 D HA -0.158 4.478 4.640 -0.007 0.000 0.196 7 D C 1.796 178.023 176.300 -0.121 0.000 0.986 7 D CA 1.278 55.307 54.000 0.048 0.000 0.829 7 D CB -0.590 40.240 40.800 0.049 0.000 0.983 7 D HN 0.381 nan 8.370 nan 0.000 0.453 8 Y N 0.926 121.059 120.300 -0.279 0.000 2.165 8 Y HA -0.121 4.425 4.550 -0.007 0.000 0.286 8 Y C 2.511 178.106 175.900 -0.509 0.000 1.155 8 Y CA 0.451 58.087 58.100 -0.774 0.000 1.164 8 Y CB -0.275 37.763 38.460 -0.703 0.000 0.978 8 Y HN -0.072 nan 8.280 nan 0.000 0.513 9 L N -0.110 121.040 121.223 -0.122 0.000 2.362 9 L HA -0.181 4.154 4.340 -0.007 0.000 0.219 9 L C 1.056 177.874 176.870 -0.086 0.000 1.134 9 L CA 0.891 55.675 54.840 -0.093 0.000 0.807 9 L CB -0.284 41.741 42.059 -0.057 0.000 0.927 9 L HN 0.325 nan 8.230 nan 0.000 0.447 10 N N -1.703 116.914 118.700 -0.138 0.000 2.234 10 N HA -0.021 4.715 4.740 -0.007 0.000 0.227 10 N C 0.978 176.260 175.510 -0.380 0.000 1.151 10 N CA -0.079 52.841 53.050 -0.216 0.000 0.865 10 N CB 0.345 38.701 38.487 -0.218 0.000 1.066 10 N HN 0.283 nan 8.380 nan 0.000 0.515 11 W N 2.918 123.956 121.300 -0.438 0.000 2.350 11 W HA -0.130 4.525 4.660 -0.007 0.000 0.289 11 W C 2.151 178.547 176.519 -0.204 0.000 1.215 11 W CA 0.873 57.996 57.345 -0.371 0.000 1.236 11 W CB -0.218 29.193 29.460 -0.081 0.000 1.130 11 W HN 0.264 nan 8.180 nan 0.000 0.541 12 E N -0.663 119.586 120.200 0.081 0.000 2.204 12 E HA -0.199 4.147 4.350 -0.007 0.000 0.195 12 E C 1.168 177.792 176.600 0.040 0.000 0.990 12 E CA 1.190 57.629 56.400 0.066 0.000 0.821 12 E CB -1.106 28.631 29.700 0.062 0.000 0.750 12 E HN 0.317 nan 8.360 nan 0.000 0.477 13 N N 0.108 118.800 118.700 -0.014 0.000 2.461 13 N HA -0.018 4.717 4.740 -0.007 0.000 0.188 13 N C 0.848 176.518 175.510 0.266 0.000 1.134 13 N CA 0.474 53.568 53.050 0.074 0.000 0.878 13 N CB -0.032 38.487 38.487 0.054 0.000 0.972 13 N HN 0.474 nan 8.380 nan 0.000 0.456 14 Y N 0.096 120.424 120.300 0.046 0.000 2.458 14 Y HA 0.313 4.859 4.550 -0.007 0.000 0.256 14 Y C 0.742 176.628 175.900 -0.024 0.000 1.159 14 Y CA -0.718 57.380 58.100 -0.002 0.000 1.261 14 Y CB 0.777 39.204 38.460 -0.055 0.000 1.119 14 Y HN -0.146 nan 8.280 nan 0.000 0.524 15 I N 2.371 123.023 120.570 0.137 0.000 2.618 15 I HA -0.081 4.085 4.170 -0.007 0.000 0.284 15 I C -0.285 175.895 176.117 0.104 0.000 1.146 15 I CA 0.350 61.703 61.300 0.089 0.000 1.425 15 I CB 0.567 38.611 38.000 0.072 0.000 1.383 15 I HN 0.021 nan 8.210 nan 0.000 0.562 16 L N 7.353 128.649 121.223 0.122 0.000 2.312 16 L HA 0.357 4.693 4.340 -0.007 0.000 0.281 16 L C 1.237 178.241 176.870 0.224 0.000 1.070 16 L CA -0.689 54.232 54.840 0.135 0.000 0.805 16 L CB 1.055 43.198 42.059 0.139 0.000 1.174 16 L HN 0.582 nan 8.230 nan 0.000 0.434 17 R N 2.556 123.111 120.500 0.092 0.000 2.254 17 R HA 0.150 4.486 4.340 -0.007 0.000 0.195 17 R C 0.182 176.361 176.300 -0.202 0.000 0.957 17 R CA 0.342 56.485 56.100 0.071 0.000 1.024 17 R CB 0.080 30.393 30.300 0.022 0.000 0.952 17 R HN 0.705 nan 8.270 nan 0.000 0.484 18 R N -1.299 118.933 120.500 -0.446 0.000 2.741 18 R HA 0.454 4.789 4.340 -0.007 0.000 0.276 18 R C -1.051 174.989 176.300 -0.434 0.000 1.028 18 R CA -0.828 54.845 56.100 -0.711 0.000 0.865 18 R CB 1.161 31.274 30.300 -0.311 0.000 1.268 18 R HN -0.134 nan 8.270 nan 0.000 0.475 19 V N -2.372 117.369 119.914 -0.288 0.000 3.130 19 V HA 0.694 4.810 4.120 -0.007 0.000 0.310 19 V C -1.396 174.694 176.094 -0.005 0.000 1.158 19 V CA -0.780 61.497 62.300 -0.038 0.000 1.029 19 V CB 2.469 34.371 31.823 0.131 0.000 1.057 19 V HN 0.853 nan 8.190 nan 0.000 0.436 20 D N 2.057 122.487 120.400 0.051 0.000 2.787 20 D HA 0.706 5.341 4.640 -0.007 0.000 0.246 20 D C -1.423 174.947 176.300 0.117 0.000 1.150 20 D CA 0.220 54.208 54.000 -0.021 0.000 0.864 20 D CB 2.540 43.312 40.800 -0.047 0.000 1.481 20 D HN 0.743 nan 8.370 nan 0.000 0.509 21 F N -0.576 119.356 119.950 -0.029 0.000 2.678 21 F HA 0.528 5.051 4.527 -0.007 0.000 0.308 21 F C -2.845 172.944 175.800 -0.018 0.000 1.118 21 F CA -1.895 56.087 58.000 -0.030 0.000 0.959 21 F CB 0.484 39.464 39.000 -0.034 0.000 1.305 21 F HN -0.068 nan 8.300 nan 0.000 0.443 22 P HA 0.202 nan 4.420 nan 0.000 0.275 22 P C 0.363 177.766 177.300 0.172 0.000 1.227 22 P CA -0.268 62.870 63.100 0.063 0.000 0.781 22 P CB 1.498 33.250 31.700 0.087 0.000 0.906 23 T N -2.426 112.180 114.554 0.087 0.000 3.107 23 T HA 0.141 4.486 4.350 -0.007 0.000 0.249 23 T C 0.703 175.521 174.700 0.197 0.000 1.096 23 T CA 0.052 62.246 62.100 0.156 0.000 1.012 23 T CB -0.336 68.559 68.868 0.045 0.000 0.977 23 T HN 0.563 nan 8.240 nan 0.000 0.527 24 S N 0.508 116.324 115.700 0.195 0.000 2.549 24 S HA 0.766 5.232 4.470 -0.007 0.000 0.280 24 S C -1.052 173.721 174.600 0.290 0.000 1.109 24 S CA -1.071 57.242 58.200 0.189 0.000 0.905 24 S CB 1.877 65.115 63.200 0.064 0.000 1.081 24 S HN 0.668 nan 8.310 nan 0.000 0.477 25 Y N -1.323 118.993 120.300 0.025 0.000 2.764 25 Y HA 0.809 5.354 4.550 -0.007 0.000 0.331 25 Y C -1.947 173.960 175.900 0.011 0.000 1.280 25 Y CA -1.592 56.520 58.100 0.020 0.000 1.065 25 Y CB 0.739 39.216 38.460 0.028 0.000 1.319 25 Y HN 0.514 nan 8.280 nan 0.000 0.453 26 V N 2.173 122.126 119.914 0.065 0.000 2.487 26 V HA 0.657 4.773 4.120 -0.007 0.000 0.298 26 V C -0.958 175.146 176.094 0.018 0.000 1.028 26 V CA -0.769 61.508 62.300 -0.039 0.000 0.860 26 V CB 1.360 33.183 31.823 -0.000 0.000 0.991 26 V HN 0.667 nan 8.190 nan 0.000 0.427 27 V N 3.337 123.216 119.914 -0.058 0.000 2.531 27 V HA 0.521 4.637 4.120 -0.007 0.000 0.301 27 V C 0.319 176.397 176.094 -0.027 0.000 1.034 27 V CA -0.625 61.673 62.300 -0.003 0.000 0.865 27 V CB 1.373 33.200 31.823 0.006 0.000 0.995 27 V HN 1.030 nan 8.190 nan 0.000 0.424 28 E N 3.697 123.891 120.200 -0.009 0.000 2.476 28 E HA -0.226 4.120 4.350 -0.007 0.000 0.251 28 E C 1.100 177.685 176.600 -0.024 0.000 1.130 28 E CA 1.518 57.907 56.400 -0.017 0.000 0.736 28 E CB -1.243 28.443 29.700 -0.024 0.000 1.298 28 E HN 1.754 nan 8.360 nan 0.000 0.400 29 G N -0.777 108.010 108.800 -0.021 0.000 2.148 29 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.254 29 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.254 29 G C 0.021 174.899 174.900 -0.036 0.000 0.981 29 G CA 0.470 45.556 45.100 -0.023 0.000 0.670 29 G HN 0.402 nan 8.290 nan 0.000 0.528 30 E N -0.493 119.675 120.200 -0.054 0.000 2.210 30 E HA 0.503 4.849 4.350 -0.007 0.000 0.266 30 E C 0.136 176.666 176.600 -0.117 0.000 0.883 30 E CA -0.960 55.395 56.400 -0.074 0.000 0.761 30 E CB 2.543 32.198 29.700 -0.076 0.000 1.156 30 E HN 0.081 nan 8.360 nan 0.000 0.412 31 V N 3.243 123.090 119.914 -0.112 0.000 2.655 31 V HA 0.068 4.184 4.120 -0.007 0.000 0.300 31 V C -0.002 175.958 176.094 -0.223 0.000 1.044 31 V CA 0.041 62.249 62.300 -0.153 0.000 1.095 31 V CB 0.933 32.700 31.823 -0.094 0.000 0.952 31 V HN 0.378 nan 8.190 nan 0.000 0.485 32 V N 6.295 125.970 119.914 -0.398 0.000 2.604 32 V HA 0.563 4.678 4.120 -0.007 0.000 0.305 32 V C -0.086 175.819 176.094 -0.315 0.000 1.043 32 V CA -0.912 61.118 62.300 -0.451 0.000 0.888 32 V CB 2.043 33.363 31.823 -0.838 0.000 0.995 32 V HN 0.829 nan 8.190 nan 0.000 0.429 33 R N 4.059 124.494 120.500 -0.108 0.000 2.494 33 R HA 0.563 4.899 4.340 -0.007 0.000 0.305 33 R C -1.098 175.256 176.300 0.090 0.000 0.959 33 R CA -0.905 55.204 56.100 0.014 0.000 0.864 33 R CB 1.937 32.235 30.300 -0.002 0.000 1.159 33 R HN 0.481 nan 8.270 nan 0.000 0.446 34 I N 3.704 124.378 120.570 0.174 0.000 2.494 34 I HA 0.087 4.252 4.170 -0.007 0.000 0.289 34 I C 0.310 176.479 176.117 0.085 0.000 1.106 34 I CA 0.643 62.048 61.300 0.175 0.000 1.369 34 I CB -0.193 37.973 38.000 0.276 0.000 1.410 34 I HN 0.611 nan 8.210 nan 0.000 0.523 35 E N 3.705 123.923 120.200 0.031 0.000 2.383 35 E HA 0.650 4.995 4.350 -0.007 0.000 0.275 35 E C -0.714 175.804 176.600 -0.137 0.000 0.918 35 E CA -1.039 55.333 56.400 -0.045 0.000 0.764 35 E CB 2.065 31.749 29.700 -0.027 0.000 1.252 35 E HN 0.625 nan 8.360 nan 0.000 0.449 36 A N 3.053 125.697 122.820 -0.293 0.000 2.540 36 A HA 0.317 4.633 4.320 -0.007 0.000 0.239 36 A C -0.286 177.189 177.584 -0.182 0.000 1.061 36 A CA 0.381 52.067 52.037 -0.585 0.000 0.758 36 A CB 0.051 18.649 19.000 -0.669 0.000 0.991 36 A HN 0.424 nan 8.150 nan 0.000 0.502 37 M N 2.741 122.346 119.600 0.008 0.000 2.518 37 M HA 0.305 4.780 4.480 -0.007 0.000 0.300 37 M C -2.044 174.418 176.300 0.270 0.000 1.175 37 M CA -1.987 53.406 55.300 0.156 0.000 0.890 37 M CB 1.436 34.138 32.600 0.171 0.000 1.710 37 M HN 0.294 nan 8.290 nan 0.000 0.453 38 P HA -0.087 nan 4.420 nan 0.000 0.217 38 P C -0.230 177.143 177.300 0.122 0.000 1.148 38 P CA 1.407 64.602 63.100 0.158 0.000 0.828 38 P CB 0.251 32.017 31.700 0.112 0.000 0.783 39 R N -0.378 120.191 120.500 0.115 0.000 2.338 39 R HA 0.479 4.815 4.340 -0.007 0.000 0.317 39 R C -0.849 175.463 176.300 0.019 0.000 0.968 39 R CA -0.622 55.471 56.100 -0.011 0.000 0.849 39 R CB 0.650 30.936 30.300 -0.024 0.000 1.128 39 R HN -0.070 nan 8.270 nan 0.000 0.448 40 L N 4.471 125.637 121.223 -0.094 0.000 2.294 40 L HA 0.448 4.784 4.340 -0.007 0.000 0.283 40 L C -1.533 175.237 176.870 -0.166 0.000 1.015 40 L CA -0.467 54.377 54.840 0.008 0.000 0.831 40 L CB 0.440 42.526 42.059 0.044 0.000 1.217 40 L HN 0.526 nan 8.230 nan 0.000 0.420 41 Y N 5.586 125.944 120.300 0.097 0.000 2.313 41 Y HA 0.560 5.106 4.550 -0.007 0.000 0.332 41 Y C 0.129 176.064 175.900 0.059 0.000 1.071 41 Y CA -0.261 57.880 58.100 0.069 0.000 1.169 41 Y CB 1.119 39.624 38.460 0.075 0.000 1.192 41 Y HN 0.404 nan 8.280 nan 0.000 0.487 42 I N 2.666 123.325 120.570 0.149 0.000 2.439 42 I HA 0.270 4.435 4.170 -0.007 0.000 0.285 42 I C -0.413 175.748 176.117 0.073 0.000 1.021 42 I CA -0.541 60.816 61.300 0.095 0.000 1.091 42 I CB 1.713 39.748 38.000 0.058 0.000 1.242 42 I HN 0.481 nan 8.210 nan 0.000 0.439 43 S N 4.332 120.068 115.700 0.059 0.000 2.549 43 S HA 0.964 5.430 4.470 -0.007 0.000 0.297 43 S C -0.284 174.313 174.600 -0.006 0.000 1.115 43 S CA -0.204 58.009 58.200 0.023 0.000 1.059 43 S CB 1.705 64.919 63.200 0.024 0.000 1.046 43 S HN 0.985 nan 8.310 nan 0.000 0.506 44 G N 3.011 111.791 108.800 -0.034 0.000 2.358 44 G HA2 0.363 4.319 3.960 -0.007 0.000 0.301 44 G HA3 0.363 4.319 3.960 -0.007 0.000 0.301 44 G C -1.773 173.089 174.900 -0.064 0.000 1.539 44 G CA -0.843 44.231 45.100 -0.043 0.000 0.893 44 G HN 0.590 nan 8.290 nan 0.000 0.636 45 M N 0.962 120.522 119.600 -0.067 0.000 2.508 45 M HA 0.716 5.192 4.480 -0.007 0.000 0.327 45 M C 1.241 177.513 176.300 -0.047 0.000 1.160 45 M CA 0.276 55.529 55.300 -0.078 0.000 0.980 45 M CB 0.426 32.961 32.600 -0.108 0.000 1.693 45 M HN 2.244 nan 8.290 nan 0.000 0.452 46 G N 2.195 110.970 108.800 -0.042 0.000 2.651 46 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.315 46 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.315 46 G C 0.777 175.673 174.900 -0.008 0.000 1.258 46 G CA 0.621 45.709 45.100 -0.020 0.000 1.002 46 G HN 1.093 nan 8.290 nan 0.000 0.551 47 G N -0.563 108.233 108.800 -0.007 0.000 2.559 47 G HA2 0.194 4.150 3.960 -0.007 0.000 0.216 47 G HA3 0.194 4.150 3.960 -0.007 0.000 0.216 47 G C 1.892 176.794 174.900 0.004 0.000 1.126 47 G CA 1.997 47.096 45.100 -0.003 0.000 0.778 47 G HN 0.910 nan 8.290 nan 0.000 0.543 48 S N 0.048 115.754 115.700 0.009 0.000 2.427 48 S HA 0.083 4.549 4.470 -0.007 0.000 0.224 48 S C 2.461 177.063 174.600 0.003 0.000 1.047 48 S CA 0.580 58.792 58.200 0.021 0.000 0.953 48 S CB -0.061 63.157 63.200 0.030 0.000 0.824 48 S HN 0.431 nan 8.310 nan 0.000 0.502 49 G N 1.222 110.014 108.800 -0.014 0.000 2.471 49 G HA2 -0.125 3.831 3.960 -0.007 0.000 0.219 49 G HA3 -0.125 3.831 3.960 -0.007 0.000 0.219 49 G C 1.424 176.309 174.900 -0.025 0.000 1.125 49 G CA 0.704 45.787 45.100 -0.027 0.000 0.775 49 G HN 0.384 nan 8.290 nan 0.000 0.548 50 V N 0.635 120.543 119.914 -0.010 0.000 2.453 50 V HA -0.202 3.914 4.120 -0.007 0.000 0.252 50 V C 2.853 178.941 176.094 -0.010 0.000 1.068 50 V CA 2.084 64.383 62.300 -0.003 0.000 1.070 50 V CB -0.246 31.592 31.823 0.025 0.000 0.664 50 V HN 0.216 nan 8.190 nan 0.000 0.461 51 V N 0.549 120.464 119.914 0.002 0.000 2.295 51 V HA -0.232 3.883 4.120 -0.007 0.000 0.246 51 V C 2.851 178.949 176.094 0.006 0.000 1.049 51 V CA 2.160 64.470 62.300 0.017 0.000 1.024 51 V CB -1.376 30.465 31.823 0.030 0.000 0.648 51 V HN 0.678 nan 8.190 nan 0.000 0.447 52 A N 0.054 122.871 122.820 -0.005 0.000 1.883 52 A HA -0.282 4.034 4.320 -0.007 0.000 0.217 52 A C 2.003 179.554 177.584 -0.055 0.000 1.186 52 A CA 2.217 54.245 52.037 -0.015 0.000 0.624 52 A CB -0.690 18.300 19.000 -0.017 0.000 0.822 52 A HN 0.556 nan 8.150 nan 0.000 0.444 53 D N -0.037 120.319 120.400 -0.074 0.000 2.117 53 D HA -0.094 4.542 4.640 -0.007 0.000 0.197 53 D C 1.977 178.177 176.300 -0.168 0.000 0.987 53 D CA 1.077 55.013 54.000 -0.108 0.000 0.829 53 D CB -0.346 40.402 40.800 -0.088 0.000 0.961 53 D HN 0.466 nan 8.370 nan 0.000 0.460 54 L N 0.390 121.504 121.223 -0.183 0.000 2.109 54 L HA -0.044 4.291 4.340 -0.007 0.000 0.207 54 L C 2.520 179.074 176.870 -0.527 0.000 1.086 54 L CA 0.536 55.144 54.840 -0.387 0.000 0.760 54 L CB -0.220 41.674 42.059 -0.276 0.000 0.910 54 L HN -0.005 nan 8.230 nan 0.000 0.437 55 I N -0.338 120.135 120.570 -0.162 0.000 2.286 55 I HA -0.296 3.869 4.170 -0.007 0.000 0.248 55 I C 2.831 178.833 176.117 -0.193 0.000 1.115 55 I CA 1.112 62.410 61.300 -0.003 0.000 1.392 55 I CB -0.328 37.767 38.000 0.160 0.000 1.065 55 I HN 0.269 nan 8.210 nan 0.000 0.418 56 R N 1.115 121.503 120.500 -0.186 0.000 2.073 56 R HA -0.206 4.129 4.340 -0.007 0.000 0.234 56 R C 1.886 178.021 176.300 -0.274 0.000 1.134 56 R CA 2.052 58.031 56.100 -0.202 0.000 0.952 56 R CB -0.154 30.060 30.300 -0.144 0.000 0.850 56 R HN 0.256 nan 8.270 nan 0.000 0.433 57 D N -0.013 120.192 120.400 -0.326 0.000 2.116 57 D HA -0.200 4.436 4.640 -0.007 0.000 0.193 57 D C 1.738 177.836 176.300 -0.337 0.000 0.998 57 D CA 1.562 55.355 54.000 -0.344 0.000 0.836 57 D CB -0.423 40.109 40.800 -0.446 0.000 0.951 57 D HN 0.295 nan 8.370 nan 0.000 0.449 58 F N 1.098 120.879 119.950 -0.282 0.000 2.171 58 F HA -0.192 4.331 4.527 -0.007 0.000 0.300 58 F C 2.744 178.046 175.800 -0.829 0.000 1.090 58 F CA 0.954 58.750 58.000 -0.339 0.000 1.293 58 F CB -0.349 38.478 39.000 -0.287 0.000 1.013 58 F HN -0.022 nan 8.300 nan 0.000 0.486 59 S N 0.645 115.776 115.700 -0.948 0.000 2.399 59 S HA -0.156 4.310 4.470 -0.007 0.000 0.231 59 S C 1.814 176.173 174.600 -0.402 0.000 1.022 59 S CA 0.991 58.602 58.200 -0.982 0.000 0.983 59 S CB -0.846 62.071 63.200 -0.472 0.000 0.803 59 S HN 0.406 nan 8.310 nan 0.000 0.480 60 L N 0.819 121.871 121.223 -0.285 0.000 2.068 60 L HA -0.012 4.324 4.340 -0.007 0.000 0.204 60 L C 3.064 179.816 176.870 -0.195 0.000 1.076 60 L CA 1.477 56.214 54.840 -0.172 0.000 0.753 60 L CB -1.132 40.856 42.059 -0.119 0.000 0.910 60 L HN 0.316 nan 8.230 nan 0.000 0.439 61 T N -1.337 113.055 114.554 -0.271 0.000 2.708 61 T HA -0.214 4.132 4.350 -0.007 0.000 0.266 61 T C 1.028 175.398 174.700 -0.550 0.000 1.037 61 T CA 1.643 63.475 62.100 -0.447 0.000 1.146 61 T CB -0.311 68.221 68.868 -0.561 0.000 0.865 61 T HN 0.402 nan 8.240 nan 0.000 0.435 62 W N 1.574 122.829 121.300 -0.075 0.000 3.239 62 W HA 0.414 5.070 4.660 -0.007 0.000 0.368 62 W C 0.726 177.319 176.519 0.123 0.000 1.154 62 W CA -0.758 56.612 57.345 0.042 0.000 1.860 62 W CB -0.515 29.031 29.460 0.143 0.000 1.094 62 W HN 0.262 nan 8.180 nan 0.000 0.643 63 N N 0.485 119.281 118.700 0.161 0.000 2.738 63 N HA -0.176 4.559 4.740 -0.007 0.000 0.249 63 N C -0.643 175.064 175.510 0.328 0.000 1.047 63 N CA -0.044 53.109 53.050 0.172 0.000 0.707 63 N CB -0.708 37.862 38.487 0.138 0.000 0.937 63 N HN 0.038 nan 8.380 nan 0.000 0.545 64 W N 0.887 122.243 121.300 0.093 0.000 2.158 64 W HA 0.101 4.757 4.660 -0.007 0.000 0.339 64 W C 1.705 178.234 176.519 0.018 0.000 1.294 64 W CA -0.248 57.126 57.345 0.049 0.000 1.231 64 W CB -0.007 29.463 29.460 0.016 0.000 1.143 64 W HN 0.208 nan 8.180 nan 0.000 0.571 65 E N 1.097 121.430 120.200 0.222 0.000 2.274 65 E HA -0.073 4.272 4.350 -0.007 0.000 0.194 65 E C 0.706 177.376 176.600 0.118 0.000 0.996 65 E CA 0.303 56.786 56.400 0.139 0.000 0.840 65 E CB 0.025 29.790 29.700 0.108 0.000 0.772 65 E HN 0.130 nan 8.360 nan 0.000 0.491 66 V N 1.700 121.677 119.914 0.105 0.000 2.686 66 V HA 0.013 4.129 4.120 -0.007 0.000 0.295 66 V C -0.215 175.906 176.094 0.045 0.000 1.055 66 V CA -0.294 62.026 62.300 0.033 0.000 1.050 66 V CB 1.464 33.147 31.823 -0.234 0.000 0.984 66 V HN 0.097 nan 8.190 nan 0.000 0.482 67 E N 4.931 125.134 120.200 0.006 0.000 2.081 67 E HA 0.413 4.759 4.350 -0.007 0.000 0.281 67 E C -1.276 175.266 176.600 -0.097 0.000 0.986 67 E CA -0.549 55.831 56.400 -0.033 0.000 0.796 67 E CB 1.435 31.113 29.700 -0.036 0.000 1.085 67 E HN 0.596 nan 8.360 nan 0.000 0.398 68 V N 6.833 126.694 119.914 -0.087 0.000 2.407 68 V HA 0.347 4.463 4.120 -0.007 0.000 0.278 68 V C 0.147 176.153 176.094 -0.147 0.000 1.037 68 V CA -0.447 61.787 62.300 -0.109 0.000 0.900 68 V CB 1.073 32.862 31.823 -0.055 0.000 0.983 68 V HN 0.639 nan 8.190 nan 0.000 0.459 69 I N 4.157 124.599 120.570 -0.214 0.000 2.418 69 I HA 0.616 4.782 4.170 -0.007 0.000 0.287 69 I C 0.387 176.478 176.117 -0.044 0.000 1.008 69 I CA -0.562 60.641 61.300 -0.163 0.000 1.104 69 I CB 1.825 39.645 38.000 -0.299 0.000 1.264 69 I HN 0.656 nan 8.210 nan 0.000 0.438 70 A N 6.612 129.417 122.820 -0.025 0.000 2.366 70 A HA 0.671 4.987 4.320 -0.007 0.000 0.272 70 A C -0.403 177.194 177.584 0.022 0.000 1.135 70 A CA -0.299 51.732 52.037 -0.010 0.000 0.804 70 A CB 0.605 19.571 19.000 -0.057 0.000 1.064 70 A HN 0.479 nan 8.150 nan 0.000 0.499 71 V N 3.858 123.792 119.914 0.034 0.000 2.376 71 V HA 0.339 4.455 4.120 -0.007 0.000 0.287 71 V C -0.026 176.048 176.094 -0.033 0.000 1.015 71 V CA -0.461 61.854 62.300 0.025 0.000 0.834 71 V CB 1.238 33.100 31.823 0.065 0.000 1.001 71 V HN 0.906 nan 8.190 nan 0.000 0.428 72 K N 3.137 123.499 120.400 -0.063 0.000 3.163 72 K HA 0.501 4.817 4.320 -0.007 0.000 0.186 72 K C -1.004 175.515 176.600 -0.135 0.000 1.111 72 K CA -0.367 55.858 56.287 -0.103 0.000 0.918 72 K CB 0.877 33.314 32.500 -0.105 0.000 1.059 72 K HN 0.686 nan 8.250 nan 0.000 0.558 73 D N -1.292 119.008 120.400 -0.167 0.000 2.639 73 D HA 0.144 4.780 4.640 -0.007 0.000 0.271 73 D C 0.299 176.383 176.300 -0.359 0.000 1.254 73 D CA -0.619 53.254 54.000 -0.212 0.000 0.810 73 D CB 0.686 41.459 40.800 -0.044 0.000 1.351 73 D HN -0.011 nan 8.370 nan 0.000 0.427 74 Y N -0.050 119.887 120.300 -0.605 0.000 2.352 74 Y HA 0.147 4.692 4.550 -0.007 0.000 0.292 74 Y C 0.606 176.065 175.900 -0.736 0.000 1.136 74 Y CA 0.876 58.402 58.100 -0.957 0.000 1.227 74 Y CB 0.019 37.370 38.460 -1.848 0.000 0.991 74 Y HN 0.107 nan 8.280 nan 0.000 0.545 75 F N 0.133 120.118 119.950 0.058 0.000 2.467 75 F HA 0.446 4.969 4.527 -0.007 0.000 0.336 75 F C -0.604 175.086 175.800 -0.183 0.000 1.123 75 F CA -1.320 56.649 58.000 -0.052 0.000 0.964 75 F CB 1.419 40.404 39.000 -0.025 0.000 1.136 75 F HN -0.344 nan 8.300 nan 0.000 0.447 76 L N 4.790 125.856 121.223 -0.263 0.000 2.313 76 L HA 0.512 4.848 4.340 -0.007 0.000 0.283 76 L C 0.248 176.772 176.870 -0.578 0.000 1.013 76 L CA -0.381 54.201 54.840 -0.429 0.000 0.816 76 L CB 1.398 43.152 42.059 -0.509 0.000 1.236 76 L HN 0.474 nan 8.230 nan 0.000 0.419 77 K N 3.701 123.954 120.400 -0.246 0.000 2.367 77 K HA 0.378 4.694 4.320 -0.007 0.000 0.194 77 K C 0.282 176.876 176.600 -0.009 0.000 1.027 77 K CA 0.265 56.494 56.287 -0.097 0.000 1.075 77 K CB 0.355 32.842 32.500 -0.020 0.000 0.845 77 K HN 0.670 nan 8.250 nan 0.000 0.529 78 A N 1.975 124.728 122.820 -0.112 0.000 2.511 78 A HA 0.099 4.414 4.320 -0.007 0.000 0.242 78 A C 0.875 178.513 177.584 0.090 0.000 1.069 78 A CA 0.056 52.035 52.037 -0.097 0.000 0.763 78 A CB 0.372 18.969 19.000 -0.672 0.000 1.001 78 A HN 0.040 nan 8.150 nan 0.000 0.498 79 R N 0.765 121.320 120.500 0.091 0.000 2.308 79 R HA 0.156 4.492 4.340 -0.007 0.000 0.202 79 R C -0.608 175.726 176.300 0.058 0.000 0.898 79 R CA 0.852 57.000 56.100 0.080 0.000 1.046 79 R CB -0.278 30.063 30.300 0.069 0.000 1.026 79 R HN 0.966 nan 8.270 nan 0.000 0.512 80 D N -2.417 118.037 120.400 0.089 0.000 2.677 80 D HA 0.605 5.240 4.640 -0.007 0.000 0.298 80 D C 0.215 176.633 176.300 0.198 0.000 1.250 80 D CA -0.249 53.815 54.000 0.106 0.000 0.888 80 D CB 0.899 41.755 40.800 0.093 0.000 1.397 80 D HN 0.050 nan 8.370 nan 0.000 0.461 81 G N -1.481 107.445 108.800 0.209 0.000 2.316 81 G HA2 0.439 4.395 3.960 -0.007 0.000 0.349 81 G HA3 0.439 4.395 3.960 -0.007 0.000 0.349 81 G C -2.169 172.883 174.900 0.254 0.000 1.274 81 G CA -0.475 44.808 45.100 0.304 0.000 1.018 81 G HN 1.017 nan 8.290 nan 0.000 0.486 82 L N -0.426 120.978 121.223 0.303 0.000 2.365 82 L HA 0.940 5.276 4.340 -0.007 0.000 0.273 82 L C -0.775 176.267 176.870 0.286 0.000 1.000 82 L CA -1.054 53.933 54.840 0.246 0.000 0.819 82 L CB 1.649 43.845 42.059 0.230 0.000 1.284 82 L HN 1.075 nan 8.230 nan 0.000 0.418 83 L N 5.771 127.121 121.223 0.212 0.000 2.322 83 L HA 0.637 4.973 4.340 -0.007 0.000 0.281 83 L C -1.099 175.838 176.870 0.111 0.000 1.014 83 L CA -0.060 54.894 54.840 0.190 0.000 0.815 83 L CB 1.340 43.490 42.059 0.151 0.000 1.247 83 L HN 0.573 nan 8.230 nan 0.000 0.421 84 I N 5.235 125.864 120.570 0.099 0.000 2.339 84 I HA 0.566 4.732 4.170 -0.007 0.000 0.290 84 I C -0.106 176.031 176.117 0.032 0.000 0.994 84 I CA -0.558 60.763 61.300 0.034 0.000 1.191 84 I CB 1.682 39.702 38.000 0.035 0.000 1.343 84 I HN 0.785 nan 8.210 nan 0.000 0.458 85 A N 7.095 129.916 122.820 0.001 0.000 2.258 85 A HA 0.704 5.020 4.320 -0.007 0.000 0.316 85 A C -0.564 177.010 177.584 -0.016 0.000 1.279 85 A CA -0.450 51.588 52.037 0.001 0.000 0.876 85 A CB 0.739 19.739 19.000 -0.001 0.000 1.170 85 A HN 0.460 nan 8.150 nan 0.000 0.520 86 V N 2.377 122.286 119.914 -0.007 0.000 2.384 86 V HA 0.681 4.797 4.120 -0.007 0.000 0.287 86 V C 0.237 176.329 176.094 -0.003 0.000 1.020 86 V CA -0.273 62.023 62.300 -0.006 0.000 0.850 86 V CB 1.264 33.092 31.823 0.007 0.000 0.987 86 V HN 0.881 nan 8.190 nan 0.000 0.436 87 S N 3.145 118.842 115.700 -0.005 0.000 2.750 87 S HA 0.362 4.828 4.470 -0.007 0.000 0.276 87 S C 0.147 174.758 174.600 0.018 0.000 1.165 87 S CA -0.518 57.689 58.200 0.011 0.000 1.047 87 S CB 0.816 64.009 63.200 -0.011 0.000 1.056 87 S HN 0.706 nan 8.310 nan 0.000 0.481 88 Y N 4.954 125.229 120.300 -0.041 0.000 2.081 88 Y HA -0.216 4.330 4.550 -0.007 0.000 0.280 88 Y C 2.454 178.328 175.900 -0.042 0.000 1.163 88 Y CA 2.978 61.051 58.100 -0.044 0.000 1.135 88 Y CB -0.464 37.970 38.460 -0.043 0.000 0.970 88 Y HN 0.773 nan 8.280 nan 0.000 0.498 89 S N -1.106 114.620 115.700 0.044 0.000 2.428 89 S HA 0.094 4.560 4.470 -0.007 0.000 0.230 89 S C 1.943 176.488 174.600 -0.091 0.000 1.014 89 S CA 0.918 59.096 58.200 -0.037 0.000 0.957 89 S CB -0.656 62.591 63.200 0.077 0.000 0.784 89 S HN 1.120 nan 8.310 nan 0.000 0.499 90 G N 1.534 110.295 108.800 -0.064 0.000 2.179 90 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.260 90 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.260 90 G C 0.589 175.473 174.900 -0.027 0.000 0.977 90 G CA 0.362 45.429 45.100 -0.055 0.000 0.641 90 G HN 0.544 nan 8.290 nan 0.000 0.533 91 N N 0.090 118.783 118.700 -0.013 0.000 2.184 91 N HA 0.112 4.848 4.740 -0.007 0.000 0.206 91 N C 0.393 175.904 175.510 0.002 0.000 1.151 91 N CA 0.531 53.581 53.050 -0.001 0.000 0.878 91 N CB 0.474 38.963 38.487 0.004 0.000 1.014 91 N HN 0.321 nan 8.380 nan 0.000 0.512 92 T N 1.899 116.447 114.554 -0.010 0.000 2.784 92 T HA 0.043 4.389 4.350 -0.007 0.000 0.291 92 T C 1.668 176.337 174.700 -0.052 0.000 0.942 92 T CA -0.134 61.944 62.100 -0.036 0.000 1.161 92 T CB 0.915 69.756 68.868 -0.045 0.000 0.885 92 T HN 0.003 nan 8.240 nan 0.000 0.534 93 I N 3.828 124.363 120.570 -0.058 0.000 2.226 93 I HA -0.107 4.059 4.170 -0.007 0.000 0.245 93 I C 1.995 178.042 176.117 -0.117 0.000 1.100 93 I CA 1.663 62.961 61.300 -0.003 0.000 1.374 93 I CB -0.212 37.827 38.000 0.065 0.000 1.057 93 I HN 0.615 nan 8.210 nan 0.000 0.413 94 E N -0.259 119.671 120.200 -0.451 0.000 2.058 94 E HA -0.205 4.141 4.350 -0.007 0.000 0.194 94 E C 2.135 178.571 176.600 -0.273 0.000 0.997 94 E CA 2.238 58.208 56.400 -0.716 0.000 0.801 94 E CB -0.638 28.576 29.700 -0.810 0.000 0.746 94 E HN 0.469 nan 8.360 nan 0.000 0.450 95 T N 0.955 115.413 114.554 -0.159 0.000 2.821 95 T HA -0.048 4.297 4.350 -0.007 0.000 0.267 95 T C 1.865 176.573 174.700 0.014 0.000 1.046 95 T CA 0.747 62.810 62.100 -0.063 0.000 1.139 95 T CB -0.191 68.644 68.868 -0.055 0.000 0.871 95 T HN 0.056 nan 8.240 nan 0.000 0.454 96 L N -0.479 120.772 121.223 0.046 0.000 2.046 96 L HA -0.108 4.228 4.340 -0.007 0.000 0.208 96 L C 2.427 179.391 176.870 0.158 0.000 1.077 96 L CA 1.470 56.364 54.840 0.090 0.000 0.747 96 L CB -0.717 41.399 42.059 0.094 0.000 0.896 96 L HN 0.211 nan 8.230 nan 0.000 0.432 97 Y N 0.966 121.266 120.300 -0.001 0.000 2.114 97 Y HA -0.306 4.240 4.550 -0.007 0.000 0.282 97 Y C 3.162 179.094 175.900 0.055 0.000 1.165 97 Y CA 1.991 60.113 58.100 0.037 0.000 1.148 97 Y CB -1.104 37.370 38.460 0.023 0.000 0.972 97 Y HN 0.367 nan 8.280 nan 0.000 0.504 98 T N -3.277 111.384 114.554 0.179 0.000 2.867 98 T HA -0.131 4.215 4.350 -0.007 0.000 0.268 98 T C 1.971 176.770 174.700 0.165 0.000 1.057 98 T CA 1.435 63.614 62.100 0.132 0.000 1.136 98 T CB -1.045 67.849 68.868 0.044 0.000 0.874 98 T HN 0.107 nan 8.240 nan 0.000 0.466 99 V N 1.682 121.666 119.914 0.116 0.000 2.379 99 V HA -0.072 4.044 4.120 -0.007 0.000 0.245 99 V C 2.990 179.142 176.094 0.096 0.000 1.044 99 V CA 1.600 63.956 62.300 0.092 0.000 1.036 99 V CB -0.537 31.315 31.823 0.049 0.000 0.664 99 V HN 0.461 nan 8.190 nan 0.000 0.453 100 E N -0.402 119.853 120.200 0.091 0.000 2.085 100 E HA -0.262 4.084 4.350 -0.007 0.000 0.194 100 E C 2.060 178.714 176.600 0.090 0.000 0.994 100 E CA 1.792 58.229 56.400 0.062 0.000 0.801 100 E CB -0.364 29.343 29.700 0.012 0.000 0.743 100 E HN 0.779 nan 8.360 nan 0.000 0.453 101 Y N 1.395 121.712 120.300 0.028 0.000 2.145 101 Y HA -0.217 4.329 4.550 -0.007 0.000 0.286 101 Y C 2.347 178.261 175.900 0.023 0.000 1.145 101 Y CA 1.826 59.947 58.100 0.035 0.000 1.148 101 Y CB -0.383 38.115 38.460 0.063 0.000 0.981 101 Y HN 0.009 nan 8.280 nan 0.000 0.507 102 A N 0.521 123.419 122.820 0.130 0.000 1.908 102 A HA -0.232 4.083 4.320 -0.007 0.000 0.218 102 A C 2.202 179.766 177.584 -0.033 0.000 1.181 102 A CA 2.142 54.199 52.037 0.033 0.000 0.627 102 A CB -0.637 18.433 19.000 0.117 0.000 0.818 102 A HN 0.558 nan 8.150 nan 0.000 0.445 103 K N -0.728 119.677 120.400 0.010 0.000 2.057 103 K HA -0.115 4.200 4.320 -0.007 0.000 0.207 103 K C 2.314 178.884 176.600 -0.051 0.000 1.049 103 K CA 1.481 57.777 56.287 0.016 0.000 0.931 103 K CB -0.199 32.328 32.500 0.045 0.000 0.714 103 K HN 0.387 nan 8.250 nan 0.000 0.440 104 R N 0.285 120.726 120.500 -0.098 0.000 2.120 104 R HA -0.022 4.314 4.340 -0.007 0.000 0.234 104 R C 1.771 177.964 176.300 -0.180 0.000 1.123 104 R CA 0.898 56.921 56.100 -0.129 0.000 0.975 104 R CB 0.023 30.239 30.300 -0.141 0.000 0.866 104 R HN 0.051 nan 8.270 nan 0.000 0.446 105 R N 0.524 120.858 120.500 -0.276 0.000 2.359 105 R HA 0.149 4.484 4.340 -0.007 0.000 0.231 105 R C 0.120 176.331 176.300 -0.147 0.000 0.913 105 R CA -0.035 55.900 56.100 -0.276 0.000 1.075 105 R CB 0.152 30.147 30.300 -0.508 0.000 1.087 105 R HN 0.219 nan 8.270 nan 0.000 0.515 106 R N 0.333 120.770 120.500 -0.105 0.000 3.651 106 R HA -0.156 4.180 4.340 -0.007 0.000 0.292 106 R C -0.369 175.912 176.300 -0.032 0.000 1.161 106 R CA 0.660 56.720 56.100 -0.066 0.000 0.787 106 R CB -2.388 27.873 30.300 -0.066 0.000 1.249 106 R HN 0.214 nan 8.270 nan 0.000 0.476 107 I N 3.240 123.800 120.570 -0.016 0.000 2.352 107 I HA 0.170 4.336 4.170 -0.007 0.000 0.290 107 I C -1.380 174.795 176.117 0.097 0.000 1.036 107 I CA -2.092 59.233 61.300 0.042 0.000 1.336 107 I CB 0.811 38.839 38.000 0.047 0.000 1.407 107 I HN -0.198 nan 8.210 nan 0.000 0.497 108 P HA 0.158 nan 4.420 nan 0.000 0.268 108 P C -0.986 176.431 177.300 0.195 0.000 1.205 108 P CA -0.167 63.059 63.100 0.209 0.000 0.771 108 P CB 1.065 32.868 31.700 0.172 0.000 0.858 109 A N 2.785 125.728 122.820 0.205 0.000 2.486 109 A HA 0.609 4.925 4.320 -0.007 0.000 0.300 109 A C -1.115 176.419 177.584 -0.082 0.000 1.048 109 A CA -0.616 51.460 52.037 0.064 0.000 0.696 109 A CB 1.572 20.608 19.000 0.060 0.000 1.278 109 A HN 0.282 nan 8.150 nan 0.000 0.405 110 V N 1.351 121.193 119.914 -0.121 0.000 2.540 110 V HA 0.730 4.846 4.120 -0.007 0.000 0.302 110 V C 0.500 176.486 176.094 -0.181 0.000 1.035 110 V CA -0.309 61.840 62.300 -0.251 0.000 0.873 110 V CB 1.487 33.048 31.823 -0.436 0.000 0.992 110 V HN 1.325 nan 8.190 nan 0.000 0.428 111 A N 5.818 128.531 122.820 -0.179 0.000 2.303 111 A HA 0.908 5.224 4.320 -0.007 0.000 0.317 111 A C -0.654 176.859 177.584 -0.118 0.000 1.149 111 A CA -0.495 51.470 52.037 -0.120 0.000 0.822 111 A CB 0.601 19.539 19.000 -0.103 0.000 1.131 111 A HN 0.778 nan 8.150 nan 0.000 0.493 112 I N 1.452 121.972 120.570 -0.083 0.000 2.447 112 I HA 0.567 4.732 4.170 -0.007 0.000 0.287 112 I C -0.066 176.012 176.117 -0.065 0.000 1.023 112 I CA -0.061 61.199 61.300 -0.068 0.000 1.083 112 I CB 2.213 40.187 38.000 -0.043 0.000 1.245 112 I HN 0.735 nan 8.210 nan 0.000 0.434 113 T N 1.525 116.025 114.554 -0.090 0.000 2.733 113 T HA 0.179 4.525 4.350 -0.007 0.000 0.312 113 T C 0.621 175.201 174.700 -0.201 0.000 1.590 113 T CA 0.125 62.142 62.100 -0.138 0.000 1.005 113 T CB 1.513 70.310 68.868 -0.118 0.000 1.528 113 T HN 0.702 nan 8.240 nan 0.000 0.496 114 T N -0.747 113.603 114.554 -0.339 0.000 3.067 114 T HA 0.566 4.912 4.350 -0.007 0.000 0.257 114 T C 1.272 175.839 174.700 -0.221 0.000 1.105 114 T CA 1.342 63.239 62.100 -0.339 0.000 1.104 114 T CB -0.037 68.492 68.868 -0.565 0.000 0.925 114 T HN 1.394 nan 8.240 nan 0.000 0.498 115 G N -0.048 108.641 108.800 -0.185 0.000 2.458 115 G HA2 0.449 4.404 3.960 -0.007 0.000 0.066 115 G HA3 0.449 4.404 3.960 -0.007 0.000 0.066 115 G C 0.389 175.230 174.900 -0.097 0.000 0.986 115 G CA 0.120 45.147 45.100 -0.122 0.000 1.131 115 G HN 1.254 nan 8.290 nan 0.000 0.453 116 G N -0.151 108.602 108.800 -0.077 0.000 2.601 116 G HA2 -0.197 3.758 3.960 -0.007 0.000 0.261 116 G HA3 -0.197 3.758 3.960 -0.007 0.000 0.261 116 G C 0.901 175.777 174.900 -0.040 0.000 1.289 116 G CA 1.163 46.232 45.100 -0.053 0.000 0.920 116 G HN 1.055 nan 8.290 nan 0.000 0.571 117 R N -0.905 119.579 120.500 -0.026 0.000 2.115 117 R HA 0.023 4.358 4.340 -0.007 0.000 0.230 117 R C 2.743 179.030 176.300 -0.022 0.000 1.111 117 R CA 1.491 57.580 56.100 -0.017 0.000 0.976 117 R CB -0.364 29.934 30.300 -0.004 0.000 0.870 117 R HN 0.403 nan 8.270 nan 0.000 0.445 118 L N 0.722 121.928 121.223 -0.029 0.000 2.083 118 L HA -0.087 4.249 4.340 -0.007 0.000 0.209 118 L C 2.043 178.886 176.870 -0.046 0.000 1.083 118 L CA 1.878 56.697 54.840 -0.034 0.000 0.752 118 L CB -0.570 41.465 42.059 -0.040 0.000 0.899 118 L HN 0.118 nan 8.230 nan 0.000 0.433 119 A N -1.628 121.161 122.820 -0.053 0.000 2.168 119 A HA -0.088 4.227 4.320 -0.007 0.000 0.215 119 A C 1.721 179.279 177.584 -0.044 0.000 1.152 119 A CA 0.915 52.918 52.037 -0.056 0.000 0.716 119 A CB -0.308 18.655 19.000 -0.061 0.000 0.794 119 A HN 0.591 nan 8.150 nan 0.000 0.465 120 Q N -1.169 118.611 119.800 -0.034 0.000 2.198 120 Q HA 0.315 4.650 4.340 -0.007 0.000 0.209 120 Q C 0.937 176.927 176.000 -0.016 0.000 0.848 120 Q CA 0.105 55.894 55.803 -0.023 0.000 0.974 120 Q CB 0.322 29.050 28.738 -0.018 0.000 1.115 120 Q HN 0.720 nan 8.270 nan 0.000 0.494 121 M N -0.856 118.731 119.600 -0.022 0.000 2.495 121 M HA 0.152 4.628 4.480 -0.007 0.000 0.237 121 M C 0.613 176.910 176.300 -0.005 0.000 1.131 121 M CA 0.433 55.727 55.300 -0.011 0.000 1.032 121 M CB 0.472 33.066 32.600 -0.011 0.000 1.513 121 M HN 0.353 nan 8.290 nan 0.000 0.488 122 G N 1.493 110.283 108.800 -0.017 0.000 2.136 122 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.242 122 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.242 122 G C 0.042 174.908 174.900 -0.056 0.000 0.989 122 G CA 0.281 45.383 45.100 0.002 0.000 0.682 122 G HN 0.501 nan 8.290 nan 0.000 0.522 123 V N -2.971 116.835 119.914 -0.180 0.000 2.850 123 V HA 0.894 5.010 4.120 -0.007 0.000 0.315 123 V C -2.023 173.820 176.094 -0.418 0.000 1.064 123 V CA -2.933 59.069 62.300 -0.495 0.000 0.979 123 V CB 1.657 33.261 31.823 -0.364 0.000 1.039 123 V HN 0.009 nan 8.190 nan 0.000 0.452 124 P HA 0.242 nan 4.420 nan 0.000 0.262 124 P C -0.439 176.748 177.300 -0.187 0.000 1.182 124 P CA 0.668 63.629 63.100 -0.232 0.000 0.761 124 P CB 0.194 31.818 31.700 -0.127 0.000 0.795 125 T N 2.573 117.072 114.554 -0.092 0.000 2.879 125 T HA 0.342 4.688 4.350 -0.007 0.000 0.290 125 T C -0.513 174.164 174.700 -0.039 0.000 0.993 125 T CA -0.460 61.585 62.100 -0.091 0.000 0.975 125 T CB 1.083 69.903 68.868 -0.080 0.000 0.981 125 T HN -0.067 nan 8.240 nan 0.000 0.439 126 V N 5.005 124.883 119.914 -0.060 0.000 2.350 126 V HA 0.395 4.511 4.120 -0.007 0.000 0.276 126 V C -0.050 176.019 176.094 -0.041 0.000 1.028 126 V CA -0.867 61.422 62.300 -0.018 0.000 0.860 126 V CB 0.911 32.727 31.823 -0.012 0.000 0.990 126 V HN 0.721 nan 8.190 nan 0.000 0.453 127 I N 6.433 126.981 120.570 -0.037 0.000 2.342 127 I HA 0.371 4.537 4.170 -0.007 0.000 0.291 127 I C 0.241 176.323 176.117 -0.058 0.000 1.010 127 I CA 0.003 61.265 61.300 -0.063 0.000 1.308 127 I CB 1.557 39.520 38.000 -0.061 0.000 1.400 127 I HN 0.499 nan 8.210 nan 0.000 0.488 128 V N 5.579 125.443 119.914 -0.083 0.000 2.881 128 V HA 0.697 4.812 4.120 -0.007 0.000 0.316 128 V C -2.575 173.462 176.094 -0.096 0.000 1.070 128 V CA -2.315 59.944 62.300 -0.069 0.000 0.976 128 V CB 1.308 33.102 31.823 -0.048 0.000 1.038 128 V HN 0.494 nan 8.190 nan 0.000 0.446 129 P HA 0.266 nan 4.420 nan 0.000 0.269 129 P C -0.587 176.638 177.300 -0.124 0.000 1.215 129 P CA -0.118 62.910 63.100 -0.121 0.000 0.780 129 P CB 0.314 31.924 31.700 -0.151 0.000 0.898 130 K N 0.898 121.233 120.400 -0.108 0.000 2.102 130 K HA 0.702 5.018 4.320 -0.007 0.000 0.244 130 K C 0.025 176.575 176.600 -0.083 0.000 1.021 130 K CA -0.533 55.764 56.287 0.017 0.000 0.913 130 K CB 0.673 33.185 32.500 0.020 0.000 1.062 130 K HN 0.524 nan 8.250 nan 0.000 0.485 131 A N -0.053 122.791 122.820 0.040 0.000 2.535 131 A HA 0.348 4.664 4.320 -0.007 0.000 0.296 131 A C 0.362 177.913 177.584 -0.055 0.000 1.248 131 A CA -0.650 51.336 52.037 -0.086 0.000 0.686 131 A CB 0.939 19.865 19.000 -0.124 0.000 1.315 131 A HN 0.529 nan 8.150 nan 0.000 0.460 132 S N -0.619 115.036 115.700 -0.074 0.000 2.453 132 S HA 0.402 4.867 4.470 -0.007 0.000 0.231 132 S C 0.687 175.208 174.600 -0.132 0.000 1.005 132 S CA 1.202 59.358 58.200 -0.074 0.000 0.949 132 S CB -0.223 62.937 63.200 -0.068 0.000 0.774 132 S HN 1.674 nan 8.310 nan 0.000 0.510 133 A N 0.119 122.787 122.820 -0.255 0.000 2.608 133 A HA 0.614 4.929 4.320 -0.007 0.000 0.292 133 A C -2.591 174.633 177.584 -0.601 0.000 1.066 133 A CA -1.196 50.636 52.037 -0.340 0.000 0.676 133 A CB 0.156 19.042 19.000 -0.190 0.000 1.277 133 A HN -0.096 nan 8.150 nan 0.000 0.413 134 P HA -0.253 nan 4.420 nan 0.000 0.216 134 P C 1.534 178.673 177.300 -0.270 0.000 1.154 134 P CA 2.143 64.878 63.100 -0.609 0.000 0.865 134 P CB -0.055 31.493 31.700 -0.253 0.000 0.789 135 R N -0.243 120.172 120.500 -0.141 0.000 2.120 135 R HA 0.015 4.350 4.340 -0.007 0.000 0.234 135 R C 1.975 178.337 176.300 0.102 0.000 1.123 135 R CA 1.680 57.787 56.100 0.012 0.000 0.975 135 R CB -1.430 28.904 30.300 0.056 0.000 0.866 135 R HN 0.051 nan 8.270 nan 0.000 0.446 136 A N 1.065 123.859 122.820 -0.045 0.000 2.167 136 A HA 0.261 4.577 4.320 -0.007 0.000 0.214 136 A C 1.924 179.614 177.584 0.176 0.000 1.151 136 A CA 0.829 52.877 52.037 0.019 0.000 0.735 136 A CB -0.073 18.817 19.000 -0.183 0.000 0.802 136 A HN 0.490 nan 8.150 nan 0.000 0.467 137 A N -0.791 121.999 122.820 -0.051 0.000 2.507 137 A HA 0.445 4.761 4.320 -0.007 0.000 0.270 137 A C 1.465 178.954 177.584 -0.158 0.000 1.318 137 A CA 0.065 52.047 52.037 -0.091 0.000 0.924 137 A CB -0.474 18.491 19.000 -0.057 0.000 1.061 137 A HN 0.438 nan 8.150 nan 0.000 0.516 138 L N 0.839 121.898 121.223 -0.273 0.000 2.012 138 L HA -0.049 4.286 4.340 -0.007 0.000 0.210 138 L C -0.867 175.758 176.870 -0.408 0.000 1.073 138 L CA 2.606 57.243 54.840 -0.338 0.000 0.748 138 L CB -0.998 40.839 42.059 -0.371 0.000 0.891 138 L HN 0.183 nan 8.230 nan 0.000 0.431 139 P HA -0.206 nan 4.420 nan 0.000 0.215 139 P C 1.419 178.642 177.300 -0.128 0.000 1.153 139 P CA 1.689 64.572 63.100 -0.362 0.000 0.853 139 P CB -0.326 31.148 31.700 -0.376 0.000 0.788 140 Q N -0.287 119.460 119.800 -0.087 0.000 2.123 140 Q HA -0.072 4.263 4.340 -0.007 0.000 0.199 140 Q C 2.148 178.147 176.000 -0.002 0.000 0.966 140 Q CA 1.344 57.137 55.803 -0.016 0.000 0.845 140 Q CB -1.388 27.335 28.738 -0.026 0.000 0.907 140 Q HN 0.282 nan 8.270 nan 0.000 0.439 141 L N 0.284 121.498 121.223 -0.014 0.000 2.027 141 L HA -0.158 4.178 4.340 -0.007 0.000 0.206 141 L C 2.540 179.422 176.870 0.020 0.000 1.074 141 L CA 0.831 55.678 54.840 0.013 0.000 0.745 141 L CB -0.505 41.568 42.059 0.024 0.000 0.898 141 L HN 0.177 nan 8.230 nan 0.000 0.433 142 L N -0.237 120.989 121.223 0.005 0.000 2.027 142 L HA -0.159 4.176 4.340 -0.007 0.000 0.206 142 L C 2.737 179.639 176.870 0.055 0.000 1.074 142 L CA 2.442 57.310 54.840 0.047 0.000 0.745 142 L CB -0.772 41.321 42.059 0.056 0.000 0.898 142 L HN 0.422 nan 8.230 nan 0.000 0.433 143 T N -2.967 111.604 114.554 0.028 0.000 2.867 143 T HA -0.050 4.295 4.350 -0.007 0.000 0.268 143 T C 1.916 176.671 174.700 0.092 0.000 1.057 143 T CA 0.888 62.994 62.100 0.010 0.000 1.136 143 T CB -0.854 68.028 68.868 0.023 0.000 0.874 143 T HN 0.360 nan 8.240 nan 0.000 0.466 144 A N 2.137 125.030 122.820 0.121 0.000 1.883 144 A HA 0.236 4.551 4.320 -0.007 0.000 0.217 144 A C 2.850 180.508 177.584 0.123 0.000 1.186 144 A CA 2.098 54.223 52.037 0.147 0.000 0.624 144 A CB -1.479 17.565 19.000 0.073 0.000 0.822 144 A HN 0.769 nan 8.150 nan 0.000 0.444 145 A N -0.529 122.338 122.820 0.080 0.000 1.930 145 A HA 0.017 4.333 4.320 -0.007 0.000 0.217 145 A C 2.169 179.814 177.584 0.102 0.000 1.175 145 A CA 1.405 53.489 52.037 0.079 0.000 0.627 145 A CB -0.572 18.475 19.000 0.080 0.000 0.815 145 A HN 0.473 nan 8.150 nan 0.000 0.443 146 L N -1.309 119.958 121.223 0.074 0.000 2.046 146 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 146 L C 2.634 179.491 176.870 -0.022 0.000 1.077 146 L CA 1.245 56.099 54.840 0.023 0.000 0.747 146 L CB -0.720 41.297 42.059 -0.070 0.000 0.896 146 L HN 0.457 nan 8.230 nan 0.000 0.432 147 H N -0.792 118.319 119.070 0.068 0.000 2.387 147 H HA -0.106 4.445 4.556 -0.007 0.000 0.299 147 H C 2.402 177.813 175.328 0.138 0.000 1.090 147 H CA 1.554 57.649 56.048 0.078 0.000 1.332 147 H CB -0.093 29.718 29.762 0.082 0.000 1.386 147 H HN 0.151 nan 8.280 nan 0.000 0.516 148 V N 0.450 120.521 119.914 0.262 0.000 2.295 148 V HA -0.203 3.912 4.120 -0.007 0.000 0.246 148 V C 2.787 179.022 176.094 0.234 0.000 1.049 148 V CA 1.298 63.745 62.300 0.244 0.000 1.024 148 V CB -0.655 31.175 31.823 0.011 0.000 0.648 148 V HN 0.172 nan 8.190 nan 0.000 0.447 149 V N 0.331 120.349 119.914 0.173 0.000 2.295 149 V HA -0.274 3.841 4.120 -0.007 0.000 0.246 149 V C 2.716 178.884 176.094 0.123 0.000 1.049 149 V CA 2.095 64.497 62.300 0.170 0.000 1.024 149 V CB -1.166 30.670 31.823 0.021 0.000 0.648 149 V HN 0.565 nan 8.190 nan 0.000 0.447 150 A N -0.341 122.504 122.820 0.041 0.000 1.902 150 A HA -0.207 4.109 4.320 -0.007 0.000 0.217 150 A C 2.220 179.839 177.584 0.059 0.000 1.181 150 A CA 1.825 53.863 52.037 0.001 0.000 0.623 150 A CB -0.428 18.569 19.000 -0.004 0.000 0.818 150 A HN 0.425 nan 8.150 nan 0.000 0.443 151 K N -0.340 120.132 120.400 0.121 0.000 2.057 151 K HA 0.021 4.336 4.320 -0.007 0.000 0.206 151 K C 1.858 178.502 176.600 0.072 0.000 1.050 151 K CA 1.262 57.604 56.287 0.092 0.000 0.935 151 K CB -0.978 31.599 32.500 0.129 0.000 0.715 151 K HN 0.329 nan 8.250 nan 0.000 0.439 152 V N -0.458 119.530 119.914 0.123 0.000 2.446 152 V HA -0.144 3.971 4.120 -0.007 0.000 0.244 152 V C 1.590 177.577 176.094 -0.179 0.000 1.039 152 V CA 1.393 63.686 62.300 -0.011 0.000 1.045 152 V CB -0.394 31.429 31.823 -0.001 0.000 0.681 152 V HN 0.159 nan 8.190 nan 0.000 0.459 153 Y N 0.163 120.451 120.300 -0.019 0.000 2.497 153 Y HA 0.432 4.978 4.550 -0.007 0.000 0.265 153 Y C 2.006 177.854 175.900 -0.086 0.000 1.111 153 Y CA 0.534 58.599 58.100 -0.059 0.000 1.288 153 Y CB 0.189 38.584 38.460 -0.109 0.000 1.082 153 Y HN 0.312 nan 8.280 nan 0.000 0.536 154 G N 1.190 110.012 108.800 0.035 0.000 2.153 154 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.252 154 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.252 154 G C 0.112 174.967 174.900 -0.075 0.000 0.994 154 G CA 0.136 45.223 45.100 -0.021 0.000 0.698 154 G HN 0.298 nan 8.290 nan 0.000 0.521 155 I N 0.750 121.234 120.570 -0.144 0.000 2.575 155 I HA 0.170 4.336 4.170 -0.007 0.000 0.285 155 I C 0.552 176.497 176.117 -0.286 0.000 1.085 155 I CA -0.464 60.647 61.300 -0.315 0.000 1.403 155 I CB 0.788 38.372 38.000 -0.693 0.000 1.409 155 I HN 0.058 nan 8.210 nan 0.000 0.557 156 D N 5.726 125.970 120.400 -0.259 0.000 2.348 156 D HA 0.043 4.679 4.640 -0.007 0.000 0.259 156 D C 0.771 176.906 176.300 -0.275 0.000 1.296 156 D CA -0.136 53.730 54.000 -0.223 0.000 0.931 156 D CB 0.946 41.638 40.800 -0.180 0.000 1.067 156 D HN 0.321 nan 8.370 nan 0.000 0.503 157 V N 0.857 120.617 119.914 -0.258 0.000 3.649 157 V HA 0.177 4.293 4.120 -0.007 0.000 0.275 157 V C 0.650 176.596 176.094 -0.246 0.000 1.281 157 V CA -0.281 61.894 62.300 -0.208 0.000 1.143 157 V CB -1.094 30.617 31.823 -0.187 0.000 0.892 157 V HN 0.650 nan 8.190 nan 0.000 0.441 158 K N 1.024 121.260 120.400 -0.273 0.000 3.244 158 K HA -0.134 4.182 4.320 -0.007 0.000 0.270 158 K C -0.077 176.370 176.600 -0.256 0.000 1.016 158 K CA 0.312 56.417 56.287 -0.304 0.000 0.754 158 K CB -1.435 30.806 32.500 -0.431 0.000 1.326 158 K HN 0.452 nan 8.250 nan 0.000 0.465 159 I N 2.274 122.716 120.570 -0.214 0.000 2.821 159 I HA -0.040 4.126 4.170 -0.007 0.000 0.294 159 I C -0.986 175.057 176.117 -0.124 0.000 1.210 159 I CA -1.118 60.071 61.300 -0.185 0.000 1.430 159 I CB -0.566 37.332 38.000 -0.171 0.000 1.356 159 I HN 0.151 nan 8.210 nan 0.000 0.563 160 P HA 0.119 nan 4.420 nan 0.000 0.276 160 P C 0.458 177.746 177.300 -0.020 0.000 1.230 160 P CA -0.298 62.772 63.100 -0.050 0.000 0.776 160 P CB 0.846 32.548 31.700 0.003 0.000 0.888 161 E N 2.583 122.768 120.200 -0.025 0.000 2.170 161 E HA 0.069 4.414 4.350 -0.007 0.000 0.191 161 E C 0.698 177.307 176.600 0.016 0.000 0.981 161 E CA 0.642 57.039 56.400 -0.006 0.000 0.830 161 E CB -0.126 29.563 29.700 -0.019 0.000 0.775 161 E HN 0.547 nan 8.360 nan 0.000 0.470 162 G N 0.182 108.996 108.800 0.024 0.000 2.634 162 G HA2 0.527 4.483 3.960 -0.007 0.000 0.309 162 G HA3 0.527 4.483 3.960 -0.007 0.000 0.309 162 G C -1.524 173.417 174.900 0.069 0.000 1.299 162 G CA -0.875 44.252 45.100 0.045 0.000 0.798 162 G HN 0.046 nan 8.290 nan 0.000 0.490 163 L N 0.232 121.507 121.223 0.085 0.000 2.323 163 L HA 0.516 4.852 4.340 -0.007 0.000 0.265 163 L C -0.280 176.651 176.870 0.101 0.000 1.012 163 L CA -1.197 53.713 54.840 0.117 0.000 0.820 163 L CB 2.040 44.190 42.059 0.152 0.000 1.334 163 L HN 0.392 nan 8.230 nan 0.000 0.427 164 E N 1.442 121.713 120.200 0.119 0.000 2.398 164 E HA 0.203 4.548 4.350 -0.007 0.000 0.263 164 E C -2.273 174.374 176.600 0.078 0.000 1.046 164 E CA -1.593 54.867 56.400 0.100 0.000 0.908 164 E CB 0.096 29.868 29.700 0.119 0.000 0.963 164 E HN 0.239 nan 8.360 nan 0.000 0.431 165 P HA 0.106 nan 4.420 nan 0.000 0.269 165 P C -2.414 174.901 177.300 0.025 0.000 1.215 165 P CA -0.980 62.141 63.100 0.035 0.000 0.780 165 P CB -0.496 31.221 31.700 0.028 0.000 0.898 166 P HA -0.044 nan 4.420 nan 0.000 0.261 166 P C -0.128 177.170 177.300 -0.004 0.000 1.173 166 P CA 0.531 63.614 63.100 -0.028 0.000 0.760 166 P CB 0.058 31.723 31.700 -0.058 0.000 0.783 167 N N 3.109 121.811 118.700 0.004 0.000 2.500 167 N HA 0.019 4.754 4.740 -0.007 0.000 0.236 167 N C 0.747 176.272 175.510 0.025 0.000 1.022 167 N CA -0.050 53.019 53.050 0.032 0.000 0.935 167 N CB 0.324 38.851 38.487 0.067 0.000 1.147 167 N HN 0.321 nan 8.380 nan 0.000 0.512 168 E N 2.092 122.305 120.200 0.021 0.000 2.110 168 E HA -0.159 4.187 4.350 -0.007 0.000 0.193 168 E C 1.434 178.070 176.600 0.060 0.000 0.988 168 E CA 1.165 57.579 56.400 0.023 0.000 0.804 168 E CB 0.113 29.817 29.700 0.007 0.000 0.745 168 E HN 0.702 nan 8.360 nan 0.000 0.458 169 A N 1.582 124.441 122.820 0.066 0.000 1.877 169 A HA -0.171 4.145 4.320 -0.007 0.000 0.216 169 A C 2.206 179.882 177.584 0.155 0.000 1.186 169 A CA 1.097 53.194 52.037 0.101 0.000 0.620 169 A CB -0.542 18.506 19.000 0.079 0.000 0.822 169 A HN 0.222 nan 8.150 nan 0.000 0.443 170 L N 0.023 121.329 121.223 0.138 0.000 2.017 170 L HA -0.103 4.233 4.340 -0.007 0.000 0.208 170 L C 2.222 179.160 176.870 0.113 0.000 1.073 170 L CA 1.751 56.693 54.840 0.170 0.000 0.745 170 L CB -0.507 41.652 42.059 0.166 0.000 0.894 170 L HN 0.433 nan 8.230 nan 0.000 0.432 171 I N -0.870 119.734 120.570 0.056 0.000 2.163 171 I HA -0.372 3.794 4.170 -0.007 0.000 0.243 171 I C 2.563 178.722 176.117 0.070 0.000 1.085 171 I CA 1.754 63.059 61.300 0.008 0.000 1.347 171 I CB -0.499 37.481 38.000 -0.034 0.000 1.044 171 I HN 0.471 nan 8.210 nan 0.000 0.408 172 H N 1.200 120.285 119.070 0.026 0.000 2.352 172 H HA -0.218 4.334 4.556 -0.008 0.000 0.299 172 H C 2.244 177.614 175.328 0.069 0.000 1.097 172 H CA 2.050 58.122 56.048 0.039 0.000 1.311 172 H CB -0.008 29.774 29.762 0.032 0.000 1.377 172 H HN 0.113 nan 8.280 nan 0.000 0.504 173 K N -0.030 120.421 120.400 0.084 0.000 2.057 173 K HA -0.102 4.214 4.320 -0.007 0.000 0.207 173 K C 2.201 178.850 176.600 0.081 0.000 1.049 173 K CA 1.442 57.775 56.287 0.076 0.000 0.931 173 K CB -0.072 32.564 32.500 0.227 0.000 0.714 173 K HN 0.341 nan 8.250 nan 0.000 0.440 174 L N 0.342 121.630 121.223 0.108 0.000 2.093 174 L HA -0.164 4.172 4.340 -0.007 0.000 0.208 174 L C 2.321 179.298 176.870 0.178 0.000 1.085 174 L CA 0.662 55.597 54.840 0.159 0.000 0.755 174 L CB -0.312 41.799 42.059 0.086 0.000 0.904 174 L HN 0.026 nan 8.230 nan 0.000 0.435 175 V N -0.139 119.824 119.914 0.082 0.000 2.287 175 V HA -0.305 3.811 4.120 -0.007 0.000 0.248 175 V C 2.407 178.505 176.094 0.007 0.000 1.053 175 V CA 1.878 64.219 62.300 0.069 0.000 1.027 175 V CB -0.407 31.418 31.823 0.003 0.000 0.646 175 V HN 0.448 nan 8.190 nan 0.000 0.447 176 E N -0.366 119.776 120.200 -0.097 0.000 2.047 176 E HA -0.211 4.135 4.350 -0.007 0.000 0.191 176 E C 2.324 178.884 176.600 -0.067 0.000 0.987 176 E CA 1.371 57.706 56.400 -0.108 0.000 0.799 176 E CB -0.077 29.512 29.700 -0.183 0.000 0.752 176 E HN 0.665 nan 8.360 nan 0.000 0.449 177 E N -0.317 119.851 120.200 -0.053 0.000 2.150 177 E HA -0.136 4.210 4.350 -0.007 0.000 0.193 177 E C 1.668 178.091 176.600 -0.294 0.000 0.985 177 E CA 0.597 56.916 56.400 -0.135 0.000 0.814 177 E CB -0.035 29.607 29.700 -0.097 0.000 0.752 177 E HN 0.223 nan 8.360 nan 0.000 0.466 178 F N 1.486 121.269 119.950 -0.279 0.000 2.661 178 F HA -0.051 4.472 4.527 -0.006 0.000 0.298 178 F C 2.375 178.021 175.800 -0.257 0.000 1.137 178 F CA 0.607 58.339 58.000 -0.445 0.000 1.454 178 F CB 0.143 38.490 39.000 -1.089 0.000 1.103 178 F HN -0.072 nan 8.300 nan 0.000 0.577 179 Q N 0.514 120.288 119.800 -0.042 0.000 2.234 179 Q HA -0.181 4.155 4.340 -0.007 0.000 0.206 179 Q C 1.526 177.489 176.000 -0.062 0.000 0.980 179 Q CA 1.121 56.908 55.803 -0.027 0.000 0.869 179 Q CB -0.251 28.475 28.738 -0.020 0.000 0.912 179 Q HN 0.456 nan 8.270 nan 0.000 0.436 180 K N 0.499 120.827 120.400 -0.121 0.000 2.458 180 K HA 0.068 4.384 4.320 -0.007 0.000 0.194 180 K C -0.205 176.311 176.600 -0.139 0.000 1.024 180 K CA -0.224 55.991 56.287 -0.121 0.000 1.108 180 K CB 0.303 32.722 32.500 -0.135 0.000 0.846 180 K HN -0.056 nan 8.250 nan 0.000 0.518 181 R N 0.393 120.800 120.500 -0.155 0.000 3.188 181 R HA -0.127 4.209 4.340 -0.007 0.000 0.247 181 R C -2.631 173.556 176.300 -0.189 0.000 0.918 181 R CA 0.264 56.287 56.100 -0.128 0.000 0.629 181 R CB -2.071 28.201 30.300 -0.047 0.000 1.087 181 R HN 0.335 nan 8.270 nan 0.000 0.462 182 P HA 0.068 nan 4.420 nan 0.000 0.272 182 P C -0.434 176.728 177.300 -0.230 0.000 1.240 182 P CA -0.090 62.813 63.100 -0.329 0.000 0.791 182 P CB 0.720 32.093 31.700 -0.546 0.000 0.978 183 T N 2.348 116.822 114.554 -0.134 0.000 2.749 183 T HA 0.333 4.679 4.350 -0.007 0.000 0.295 183 T C 0.577 175.174 174.700 -0.172 0.000 0.936 183 T CA -0.090 61.937 62.100 -0.123 0.000 1.060 183 T CB -0.413 68.442 68.868 -0.022 0.000 0.904 183 T HN 0.189 nan 8.240 nan 0.000 0.500 184 I N 4.708 125.167 120.570 -0.185 0.000 2.352 184 I HA 0.254 4.420 4.170 -0.007 0.000 0.290 184 I C 0.103 176.069 176.117 -0.253 0.000 1.036 184 I CA -0.376 60.832 61.300 -0.152 0.000 1.336 184 I CB 0.505 38.460 38.000 -0.076 0.000 1.407 184 I HN 0.338 nan 8.210 nan 0.000 0.497 185 I N 5.973 126.408 120.570 -0.226 0.000 2.377 185 I HA 0.687 4.853 4.170 -0.007 0.000 0.293 185 I C 0.211 176.209 176.117 -0.198 0.000 0.987 185 I CA -0.156 60.964 61.300 -0.301 0.000 1.185 185 I CB 1.482 39.310 38.000 -0.287 0.000 1.341 185 I HN 0.674 nan 8.210 nan 0.000 0.455 186 A N 4.717 127.402 122.820 -0.225 0.000 2.606 186 A HA 0.846 5.162 4.320 -0.007 0.000 0.293 186 A C -0.687 176.762 177.584 -0.225 0.000 1.082 186 A CA -0.522 51.408 52.037 -0.178 0.000 0.685 186 A CB 1.415 20.333 19.000 -0.136 0.000 1.284 186 A HN 0.748 nan 8.150 nan 0.000 0.408 187 A N -0.036 122.638 122.820 -0.244 0.000 2.296 187 A HA 0.532 4.848 4.320 -0.007 0.000 0.264 187 A C 0.981 178.341 177.584 -0.373 0.000 1.097 187 A CA 0.615 52.408 52.037 -0.408 0.000 0.811 187 A CB 0.051 18.732 19.000 -0.532 0.000 1.072 187 A HN 1.107 nan 8.150 nan 0.000 0.495 188 E N 0.428 120.327 120.200 -0.500 0.000 2.160 188 E HA -0.173 4.173 4.350 -0.007 0.000 0.195 188 E C 1.939 178.462 176.600 -0.128 0.000 0.991 188 E CA 2.186 58.442 56.400 -0.239 0.000 0.810 188 E CB -0.274 29.333 29.700 -0.154 0.000 0.742 188 E HN 0.720 nan 8.360 nan 0.000 0.466 189 S N -0.981 114.669 115.700 -0.083 0.000 2.555 189 S HA -0.039 4.426 4.470 -0.007 0.000 0.230 189 S C 1.396 175.936 174.600 -0.099 0.000 0.978 189 S CA 0.753 58.941 58.200 -0.019 0.000 0.934 189 S CB -0.057 63.212 63.200 0.115 0.000 0.766 189 S HN 0.270 nan 8.310 nan 0.000 0.533 190 M N 0.353 119.884 119.600 -0.115 0.000 2.603 190 M HA 0.351 4.827 4.480 -0.007 0.000 0.380 190 M C 1.564 177.818 176.300 -0.077 0.000 1.158 190 M CA -0.283 54.950 55.300 -0.110 0.000 0.921 190 M CB 0.598 33.133 32.600 -0.107 0.000 1.417 190 M HN 0.243 nan 8.290 nan 0.000 0.523 191 R N 1.075 121.536 120.500 -0.064 0.000 2.103 191 R HA -0.131 4.205 4.340 -0.007 0.000 0.242 191 R C 1.908 178.266 176.300 0.096 0.000 1.142 191 R CA 2.264 58.380 56.100 0.028 0.000 0.960 191 R CB -0.314 29.991 30.300 0.007 0.000 0.858 191 R HN 0.482 nan 8.270 nan 0.000 0.439 192 G N 0.085 108.879 108.800 -0.009 0.000 2.418 192 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.217 192 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.217 192 G C 1.439 176.361 174.900 0.037 0.000 1.158 192 G CA 0.881 45.976 45.100 -0.007 0.000 0.771 192 G HN 0.238 nan 8.290 nan 0.000 0.545 193 V N 1.615 121.532 119.914 0.005 0.000 2.295 193 V HA -0.143 3.973 4.120 -0.007 0.000 0.246 193 V C 3.332 179.485 176.094 0.098 0.000 1.049 193 V CA 2.063 64.403 62.300 0.067 0.000 1.024 193 V CB -0.954 30.896 31.823 0.044 0.000 0.648 193 V HN 0.480 nan 8.190 nan 0.000 0.447 194 A N -1.101 121.748 122.820 0.050 0.000 1.877 194 A HA -0.241 4.074 4.320 -0.007 0.000 0.216 194 A C 2.097 179.654 177.584 -0.044 0.000 1.186 194 A CA 1.978 54.010 52.037 -0.009 0.000 0.620 194 A CB -0.837 18.102 19.000 -0.101 0.000 0.822 194 A HN 0.562 nan 8.150 nan 0.000 0.443 195 Y N -0.579 119.717 120.300 -0.008 0.000 2.224 195 Y HA -0.183 4.363 4.550 -0.007 0.000 0.289 195 Y C 2.616 178.524 175.900 0.013 0.000 1.146 195 Y CA 1.876 59.974 58.100 -0.004 0.000 1.182 195 Y CB -0.151 38.295 38.460 -0.023 0.000 0.983 195 Y HN 0.326 nan 8.280 nan 0.000 0.524 196 R N 0.390 120.982 120.500 0.154 0.000 2.096 196 R HA -0.122 4.214 4.340 -0.007 0.000 0.235 196 R C 1.939 178.270 176.300 0.052 0.000 1.127 196 R CA 1.639 57.798 56.100 0.100 0.000 0.968 196 R CB -1.081 29.278 30.300 0.098 0.000 0.861 196 R HN 0.193 nan 8.270 nan 0.000 0.440 197 V N 1.392 121.339 119.914 0.055 0.000 2.295 197 V HA -0.261 3.855 4.120 -0.007 0.000 0.246 197 V C 2.466 178.600 176.094 0.065 0.000 1.049 197 V CA 2.275 64.588 62.300 0.023 0.000 1.024 197 V CB -0.633 31.238 31.823 0.081 0.000 0.648 197 V HN 0.444 nan 8.190 nan 0.000 0.447 198 K N 0.239 120.681 120.400 0.069 0.000 2.044 198 K HA -0.255 4.061 4.320 -0.007 0.000 0.210 198 K C 2.002 178.659 176.600 0.095 0.000 1.049 198 K CA 2.087 58.428 56.287 0.090 0.000 0.927 198 K CB -0.231 32.263 32.500 -0.009 0.000 0.713 198 K HN 0.441 nan 8.250 nan 0.000 0.443 199 N N 0.934 119.675 118.700 0.069 0.000 2.244 199 N HA -0.120 4.616 4.740 -0.007 0.000 0.183 199 N C 1.555 177.064 175.510 -0.001 0.000 1.016 199 N CA 0.920 54.002 53.050 0.054 0.000 0.866 199 N CB -0.104 38.425 38.487 0.069 0.000 0.980 199 N HN 0.292 nan 8.380 nan 0.000 0.430 200 E N 0.144 120.304 120.200 -0.067 0.000 2.072 200 E HA -0.066 4.279 4.350 -0.007 0.000 0.191 200 E C 1.769 178.171 176.600 -0.330 0.000 0.985 200 E CA 0.634 56.905 56.400 -0.216 0.000 0.801 200 E CB -0.330 29.149 29.700 -0.369 0.000 0.750 200 E HN 0.394 nan 8.360 nan 0.000 0.452 201 F N 1.546 121.377 119.950 -0.198 0.000 2.234 201 F HA -0.087 4.436 4.527 -0.006 0.000 0.299 201 F C 2.066 177.825 175.800 -0.070 0.000 1.087 201 F CA 0.905 58.800 58.000 -0.175 0.000 1.340 201 F CB -0.325 38.527 39.000 -0.246 0.000 1.031 201 F HN 0.054 nan 8.300 nan 0.000 0.500 202 N N 0.020 118.780 118.700 0.101 0.000 2.058 202 N HA -0.180 4.555 4.740 -0.007 0.000 0.191 202 N C 1.678 177.203 175.510 0.024 0.000 1.037 202 N CA 1.536 54.625 53.050 0.066 0.000 0.848 202 N CB -0.187 38.333 38.487 0.055 0.000 1.021 202 N HN 0.337 nan 8.380 nan 0.000 0.422 203 E N 0.150 120.346 120.200 -0.007 0.000 2.076 203 E HA -0.025 4.321 4.350 -0.007 0.000 0.190 203 E C 1.293 177.874 176.600 -0.032 0.000 0.979 203 E CA 0.663 57.053 56.400 -0.017 0.000 0.807 203 E CB 0.100 29.789 29.700 -0.019 0.000 0.761 203 E HN 0.354 nan 8.360 nan 0.000 0.454 204 N N 0.527 119.183 118.700 -0.073 0.000 2.278 204 N HA -0.014 4.722 4.740 -0.007 0.000 0.181 204 N C 1.478 176.950 175.510 -0.064 0.000 1.023 204 N CA 1.170 54.168 53.050 -0.086 0.000 0.862 204 N CB -0.029 38.361 38.487 -0.162 0.000 1.003 204 N HN 0.043 nan 8.380 nan 0.000 0.431 205 A N 0.316 123.103 122.820 -0.055 0.000 2.238 205 A HA 0.178 4.493 4.320 -0.007 0.000 0.210 205 A C 0.282 177.897 177.584 0.052 0.000 1.179 205 A CA 0.149 52.199 52.037 0.021 0.000 0.827 205 A CB 0.093 19.165 19.000 0.119 0.000 0.856 205 A HN 0.123 nan 8.150 nan 0.000 0.488 206 K N -0.952 119.473 120.400 0.042 0.000 3.117 206 K HA -0.175 4.140 4.320 -0.007 0.000 0.269 206 K C -0.104 176.531 176.600 0.059 0.000 1.098 206 K CA 1.257 57.569 56.287 0.042 0.000 0.785 206 K CB -2.449 30.068 32.500 0.027 0.000 1.242 206 K HN 0.899 nan 8.250 nan 0.000 0.491 207 I N -4.051 116.573 120.570 0.091 0.000 3.170 207 I HA 0.550 4.715 4.170 -0.007 0.000 0.312 207 I C -0.117 176.056 176.117 0.093 0.000 1.085 207 I CA -0.890 60.466 61.300 0.092 0.000 0.999 207 I CB 2.323 40.392 38.000 0.116 0.000 1.233 207 I HN 0.071 nan 8.210 nan 0.000 0.467 208 E N 3.012 123.254 120.200 0.071 0.000 2.795 208 E HA 0.464 4.810 4.350 -0.007 0.000 0.226 208 E C -2.564 174.064 176.600 0.047 0.000 1.088 208 E CA -2.024 54.411 56.400 0.059 0.000 0.812 208 E CB 0.890 30.614 29.700 0.041 0.000 1.328 208 E HN 0.493 nan 8.360 nan 0.000 0.410 209 P HA 0.218 nan 4.420 nan 0.000 0.297 209 P C -0.641 176.664 177.300 0.008 0.000 1.303 209 P CA -0.381 62.741 63.100 0.036 0.000 0.753 209 P CB 0.954 32.740 31.700 0.144 0.000 1.281 210 S N -2.206 113.470 115.700 -0.040 0.000 2.720 210 S HA 0.747 5.212 4.470 -0.007 0.000 0.287 210 S C -0.788 173.702 174.600 -0.183 0.000 1.168 210 S CA -0.759 57.390 58.200 -0.086 0.000 0.832 210 S CB 1.042 64.206 63.200 -0.060 0.000 1.166 210 S HN 0.424 nan 8.310 nan 0.000 0.493 211 V N -1.551 118.191 119.914 -0.286 0.000 2.709 211 V HA 0.817 4.933 4.120 -0.007 0.000 0.308 211 V C -1.192 174.666 176.094 -0.393 0.000 1.062 211 V CA -0.592 61.449 62.300 -0.430 0.000 0.901 211 V CB 1.638 32.970 31.823 -0.818 0.000 1.003 211 V HN 0.940 nan 8.190 nan 0.000 0.425 212 E N 4.036 123.957 120.200 -0.465 0.000 2.234 212 E HA 0.580 4.926 4.350 -0.007 0.000 0.266 212 E C -1.410 174.938 176.600 -0.421 0.000 0.877 212 E CA -0.622 55.479 56.400 -0.499 0.000 0.758 212 E CB 2.823 31.950 29.700 -0.956 0.000 1.170 212 E HN 0.610 nan 8.360 nan 0.000 0.415 213 I N 3.500 123.909 120.570 -0.268 0.000 2.377 213 I HA 0.353 4.518 4.170 -0.007 0.000 0.293 213 I C 0.356 176.336 176.117 -0.229 0.000 0.987 213 I CA -0.664 60.508 61.300 -0.215 0.000 1.185 213 I CB 0.953 38.894 38.000 -0.099 0.000 1.341 213 I HN 0.355 nan 8.210 nan 0.000 0.455 214 L N 7.545 128.601 121.223 -0.280 0.000 2.379 214 L HA 0.383 4.718 4.340 -0.007 0.000 0.269 214 L C -1.310 175.409 176.870 -0.252 0.000 1.084 214 L CA -1.315 53.346 54.840 -0.298 0.000 0.802 214 L CB 1.095 42.934 42.059 -0.366 0.000 1.175 214 L HN 0.377 nan 8.230 nan 0.000 0.448 215 P HA -0.064 nan 4.420 nan 0.000 0.245 215 P C 0.875 178.222 177.300 0.079 0.000 1.206 215 P CA 0.387 63.466 63.100 -0.034 0.000 0.781 215 P CB 0.406 32.182 31.700 0.126 0.000 0.994 216 E N 2.036 122.262 120.200 0.043 0.000 2.118 216 E HA -0.181 4.165 4.350 -0.007 0.000 0.195 216 E C 1.960 178.671 176.600 0.186 0.000 0.992 216 E CA 1.759 58.228 56.400 0.116 0.000 0.804 216 E CB -1.204 28.509 29.700 0.020 0.000 0.741 216 E HN 0.135 nan 8.360 nan 0.000 0.458 217 A N -0.478 122.373 122.820 0.053 0.000 2.125 217 A HA -0.152 4.163 4.320 -0.007 0.000 0.219 217 A C 1.610 179.392 177.584 0.331 0.000 1.156 217 A CA 1.409 53.533 52.037 0.145 0.000 0.671 217 A CB -0.939 18.006 19.000 -0.091 0.000 0.794 217 A HN 0.530 nan 8.150 nan 0.000 0.459 218 H N -1.880 117.315 119.070 0.209 0.000 2.559 218 H HA 0.007 4.559 4.556 -0.007 0.000 0.273 218 H C 0.934 176.172 175.328 -0.151 0.000 1.000 218 H CA 0.615 56.686 56.048 0.038 0.000 1.195 218 H CB 0.109 29.823 29.762 -0.080 0.000 1.368 218 H HN 0.642 nan 8.280 nan 0.000 0.592 219 H N -0.577 118.611 119.070 0.198 0.000 2.594 219 H HA 0.085 4.637 4.556 -0.006 0.000 0.279 219 H C 0.393 175.781 175.328 0.100 0.000 1.042 219 H CA 0.496 56.617 56.048 0.121 0.000 1.177 219 H CB 0.704 30.521 29.762 0.091 0.000 1.524 219 H HN 0.631 nan 8.280 nan 0.000 0.537 220 N N -1.431 117.394 118.700 0.209 0.000 2.707 220 N HA -0.152 4.584 4.740 -0.007 0.000 0.330 220 N C 1.258 176.855 175.510 0.144 0.000 0.667 220 N CA -0.183 52.959 53.050 0.154 0.000 1.417 220 N CB -0.434 38.148 38.487 0.159 0.000 1.416 220 N HN 0.097 nan 8.380 nan 0.000 1.551 221 W N 2.131 123.453 121.300 0.036 0.000 2.305 221 W HA -0.014 4.642 4.660 -0.007 0.000 0.308 221 W C 1.769 178.299 176.519 0.018 0.000 1.226 221 W CA 1.963 59.319 57.345 0.018 0.000 1.253 221 W CB -0.456 29.007 29.460 0.005 0.000 1.146 221 W HN 0.270 nan 8.180 nan 0.000 0.507 222 I N 1.035 121.467 120.570 -0.230 0.000 2.335 222 I HA -0.297 3.869 4.170 -0.007 0.000 0.251 222 I C 2.309 178.137 176.117 -0.481 0.000 1.129 222 I CA 2.358 63.282 61.300 -0.626 0.000 1.402 222 I CB -0.477 37.453 38.000 -0.116 0.000 1.069 222 I HN -0.002 nan 8.210 nan 0.000 0.424 223 E N 0.384 120.428 120.200 -0.260 0.000 2.150 223 E HA -0.107 4.238 4.350 -0.007 0.000 0.193 223 E C 1.933 178.404 176.600 -0.215 0.000 0.985 223 E CA 1.359 57.644 56.400 -0.192 0.000 0.814 223 E CB -0.400 29.241 29.700 -0.099 0.000 0.752 223 E HN 0.518 nan 8.360 nan 0.000 0.466 224 G N -0.674 107.970 108.800 -0.259 0.000 3.126 224 G HA2 -0.019 3.937 3.960 -0.007 0.000 0.224 224 G HA3 -0.019 3.937 3.960 -0.007 0.000 0.224 224 G C 0.262 174.992 174.900 -0.284 0.000 1.142 224 G CA 0.156 45.133 45.100 -0.206 0.000 0.759 224 G HN 0.196 nan 8.290 nan 0.000 0.550 225 S N 0.884 116.257 115.700 -0.545 0.000 2.544 225 S HA 0.124 4.590 4.470 -0.007 0.000 0.290 225 S C 1.249 175.710 174.600 -0.231 0.000 1.276 225 S CA 0.764 58.641 58.200 -0.539 0.000 1.075 225 S CB 0.514 63.150 63.200 -0.941 0.000 0.849 225 S HN 0.653 nan 8.310 nan 0.000 0.494 226 E N 3.873 124.015 120.200 -0.097 0.000 2.576 226 E HA 0.176 4.521 4.350 -0.007 0.000 0.214 226 E C 0.123 176.712 176.600 -0.019 0.000 0.859 226 E CA -0.491 55.874 56.400 -0.058 0.000 1.399 226 E CB 0.175 29.846 29.700 -0.049 0.000 1.374 226 E HN 0.530 nan 8.360 nan 0.000 0.718 227 R N 1.503 122.016 120.500 0.022 0.000 2.528 227 R HA 0.596 4.931 4.340 -0.007 0.000 0.271 227 R C 0.088 176.397 176.300 0.015 0.000 1.056 227 R CA -0.098 56.011 56.100 0.015 0.000 1.117 227 R CB 0.945 31.262 30.300 0.028 0.000 1.085 227 R HN 0.116 nan 8.270 nan 0.000 0.530 228 A N 1.335 124.137 122.820 -0.030 0.000 2.507 228 A HA 0.206 4.522 4.320 -0.007 0.000 0.235 228 A C -0.083 177.476 177.584 -0.041 0.000 1.070 228 A CA -0.084 51.924 52.037 -0.048 0.000 0.768 228 A CB 0.365 19.305 19.000 -0.100 0.000 1.011 228 A HN 0.375 nan 8.150 nan 0.000 0.502 229 V N 2.499 122.401 119.914 -0.020 0.000 2.495 229 V HA 0.415 4.531 4.120 -0.007 0.000 0.298 229 V C -0.368 175.705 176.094 -0.036 0.000 1.031 229 V CA -0.494 61.807 62.300 0.002 0.000 0.871 229 V CB 1.788 33.674 31.823 0.105 0.000 0.988 229 V HN 0.632 nan 8.190 nan 0.000 0.432 230 V N 4.331 124.208 119.914 -0.062 0.000 2.334 230 V HA 0.719 4.835 4.120 -0.007 0.000 0.281 230 V C 0.355 176.491 176.094 0.071 0.000 1.016 230 V CA -0.430 61.895 62.300 0.042 0.000 0.832 230 V CB 1.494 33.286 31.823 -0.051 0.000 0.999 230 V HN 0.979 nan 8.190 nan 0.000 0.439 231 A N 6.780 129.670 122.820 0.117 0.000 2.292 231 A HA 0.885 5.201 4.320 -0.007 0.000 0.319 231 A C -0.697 176.953 177.584 0.110 0.000 1.206 231 A CA -0.490 51.582 52.037 0.058 0.000 0.835 231 A CB 0.676 19.691 19.000 0.025 0.000 1.164 231 A HN 0.790 nan 8.150 nan 0.000 0.505 232 L N 1.654 122.897 121.223 0.032 0.000 2.334 232 L HA 0.755 5.090 4.340 -0.007 0.000 0.276 232 L C 0.467 177.304 176.870 -0.057 0.000 1.014 232 L CA -0.393 54.445 54.840 -0.003 0.000 0.815 232 L CB 2.018 44.048 42.059 -0.048 0.000 1.268 232 L HN 0.811 nan 8.230 nan 0.000 0.428 233 T N 0.262 114.769 114.554 -0.079 0.000 2.647 233 T HA 0.642 4.988 4.350 -0.007 0.000 0.295 233 T C -1.518 173.109 174.700 -0.122 0.000 1.126 233 T CA -0.382 61.666 62.100 -0.087 0.000 1.040 233 T CB 2.086 70.916 68.868 -0.063 0.000 1.472 233 T HN 0.613 nan 8.240 nan 0.000 0.500 234 S N 0.016 115.642 115.700 -0.122 0.000 2.543 234 S HA 0.549 5.015 4.470 -0.007 0.000 0.274 234 S C -2.370 172.106 174.600 -0.208 0.000 1.149 234 S CA -1.066 57.033 58.200 -0.169 0.000 0.866 234 S CB 1.967 65.084 63.200 -0.138 0.000 1.111 234 S HN 0.516 nan 8.310 nan 0.000 0.457 235 P HA -0.002 nan 4.420 nan 0.000 0.226 235 P C 0.492 177.591 177.300 -0.334 0.000 1.153 235 P CA 1.204 64.094 63.100 -0.351 0.000 0.777 235 P CB -0.230 31.198 31.700 -0.453 0.000 0.794 236 H N -0.736 118.246 119.070 -0.147 0.000 2.595 236 H HA 0.197 4.749 4.556 -0.007 0.000 0.265 236 H C 1.450 176.561 175.328 -0.362 0.000 0.953 236 H CA -0.514 55.358 56.048 -0.294 0.000 1.197 236 H CB -0.019 29.482 29.762 -0.436 0.000 1.438 236 H HN 0.192 nan 8.280 nan 0.000 0.531 237 I N -0.736 119.743 120.570 -0.152 0.000 3.021 237 I HA 0.362 4.528 4.170 -0.007 0.000 0.303 237 I C -2.465 173.574 176.117 -0.131 0.000 1.044 237 I CA -2.629 58.584 61.300 -0.145 0.000 1.266 237 I CB 0.659 38.626 38.000 -0.055 0.000 1.447 237 I HN -0.276 nan 8.210 nan 0.000 0.593 238 P HA 0.004 nan 4.420 nan 0.000 0.267 238 P C 0.006 177.234 177.300 -0.120 0.000 1.200 238 P CA -0.132 62.848 63.100 -0.201 0.000 0.772 238 P CB 0.504 31.967 31.700 -0.396 0.000 0.855 239 K N 2.190 122.538 120.400 -0.087 0.000 2.113 239 K HA -0.247 4.068 4.320 -0.007 0.000 0.208 239 K C 1.112 177.701 176.600 -0.018 0.000 1.047 239 K CA 1.800 58.061 56.287 -0.043 0.000 0.928 239 K CB -0.458 32.022 32.500 -0.034 0.000 0.716 239 K HN 0.235 nan 8.250 nan 0.000 0.446 240 E N 0.740 120.916 120.200 -0.040 0.000 2.110 240 E HA -0.144 4.202 4.350 -0.007 0.000 0.193 240 E C 1.929 178.608 176.600 0.131 0.000 0.988 240 E CA 1.562 57.974 56.400 0.019 0.000 0.804 240 E CB -0.212 29.481 29.700 -0.013 0.000 0.745 240 E HN 0.563 nan 8.360 nan 0.000 0.458 241 H N -0.135 118.921 119.070 -0.023 0.000 2.357 241 H HA -0.047 4.505 4.556 -0.007 0.000 0.301 241 H C 2.087 177.396 175.328 -0.032 0.000 1.082 241 H CA 0.917 56.945 56.048 -0.033 0.000 1.342 241 H CB 0.153 29.879 29.762 -0.061 0.000 1.389 241 H HN 0.188 nan 8.280 nan 0.000 0.511 242 Q N 0.525 120.379 119.800 0.089 0.000 2.096 242 Q HA -0.206 4.130 4.340 -0.007 0.000 0.204 242 Q C 2.181 178.202 176.000 0.033 0.000 0.982 242 Q CA 1.533 57.352 55.803 0.027 0.000 0.850 242 Q CB 0.034 28.768 28.738 -0.007 0.000 0.901 242 Q HN 0.342 nan 8.270 nan 0.000 0.422 243 E N 0.480 120.708 120.200 0.046 0.000 2.106 243 E HA -0.136 4.209 4.350 -0.007 0.000 0.192 243 E C 1.900 178.549 176.600 0.081 0.000 0.984 243 E CA 0.929 57.358 56.400 0.047 0.000 0.806 243 E CB 0.161 29.885 29.700 0.040 0.000 0.750 243 E HN 0.104 nan 8.360 nan 0.000 0.458 244 R N -0.127 120.445 120.500 0.120 0.000 2.081 244 R HA -0.080 4.256 4.340 -0.007 0.000 0.235 244 R C 2.322 178.733 176.300 0.186 0.000 1.131 244 R CA 1.255 57.480 56.100 0.208 0.000 0.960 244 R CB -0.880 29.508 30.300 0.147 0.000 0.856 244 R HN 0.204 nan 8.270 nan 0.000 0.436 245 V N 1.496 121.454 119.914 0.072 0.000 2.307 245 V HA -0.228 3.888 4.120 -0.007 0.000 0.245 245 V C 2.593 178.723 176.094 0.060 0.000 1.045 245 V CA 1.771 64.096 62.300 0.040 0.000 1.024 245 V CB -0.511 31.306 31.823 -0.010 0.000 0.651 245 V HN 0.327 nan 8.190 nan 0.000 0.449 246 K N 0.546 120.972 120.400 0.043 0.000 2.032 246 K HA -0.217 4.099 4.320 -0.007 0.000 0.209 246 K C 2.161 178.784 176.600 0.038 0.000 1.048 246 K CA 1.774 58.077 56.287 0.027 0.000 0.927 246 K CB -0.379 32.129 32.500 0.012 0.000 0.712 246 K HN 0.418 nan 8.250 nan 0.000 0.441 247 A N 0.461 123.313 122.820 0.053 0.000 1.972 247 A HA -0.127 4.189 4.320 -0.007 0.000 0.219 247 A C 2.111 179.723 177.584 0.047 0.000 1.169 247 A CA 2.087 54.137 52.037 0.022 0.000 0.635 247 A CB -0.843 18.145 19.000 -0.019 0.000 0.810 247 A HN 0.470 nan 8.150 nan 0.000 0.446 248 T N -0.396 114.252 114.554 0.157 0.000 2.701 248 T HA -0.110 4.236 4.350 -0.007 0.000 0.263 248 T C 1.846 176.625 174.700 0.131 0.000 1.040 248 T CA 1.646 63.888 62.100 0.236 0.000 1.147 248 T CB -0.421 68.640 68.868 0.322 0.000 0.865 248 T HN 0.162 nan 8.240 nan 0.000 0.426 249 V N 1.606 121.572 119.914 0.087 0.000 2.626 249 V HA -0.122 3.994 4.120 -0.007 0.000 0.252 249 V C 2.392 178.498 176.094 0.020 0.000 1.067 249 V CA 1.448 63.776 62.300 0.048 0.000 1.081 249 V CB -0.668 31.168 31.823 0.021 0.000 0.686 249 V HN 0.548 nan 8.190 nan 0.000 0.468 250 E N -0.145 120.062 120.200 0.011 0.000 2.204 250 E HA -0.166 4.180 4.350 -0.007 0.000 0.195 250 E C 2.025 178.615 176.600 -0.017 0.000 0.990 250 E CA 1.343 57.738 56.400 -0.008 0.000 0.821 250 E CB -0.049 29.642 29.700 -0.015 0.000 0.750 250 E HN 0.599 nan 8.360 nan 0.000 0.477 251 I N -0.368 120.194 120.570 -0.014 0.000 2.685 251 I HA -0.106 4.060 4.170 -0.007 0.000 0.251 251 I C 1.987 178.080 176.117 -0.039 0.000 1.102 251 I CA 0.415 61.693 61.300 -0.037 0.000 1.442 251 I CB 0.415 38.381 38.000 -0.057 0.000 1.194 251 I HN -0.007 nan 8.210 nan 0.000 0.448 252 V N -1.614 118.292 119.914 -0.013 0.000 3.621 252 V HA 0.580 4.695 4.120 -0.007 0.000 0.285 252 V C 1.009 177.107 176.094 0.006 0.000 1.346 252 V CA 0.061 62.347 62.300 -0.023 0.000 1.104 252 V CB -0.946 30.860 31.823 -0.030 0.000 0.913 252 V HN 0.507 nan 8.190 nan 0.000 0.432 253 G N 0.139 108.946 108.800 0.012 0.000 2.645 253 G HA2 0.345 4.300 3.960 -0.007 0.000 0.239 253 G HA3 0.345 4.300 3.960 -0.007 0.000 0.239 253 G C 0.466 175.379 174.900 0.022 0.000 1.331 253 G CA -0.133 44.971 45.100 0.006 0.000 0.890 253 G HN 2.512 nan 8.290 nan 0.000 0.572 254 G N -2.726 106.075 108.800 0.001 0.000 2.440 254 G HA2 0.470 4.426 3.960 -0.007 0.000 0.684 254 G HA3 0.470 4.426 3.960 -0.007 0.000 0.684 254 G C -0.261 174.621 174.900 -0.029 0.000 1.309 254 G CA 0.498 45.597 45.100 -0.001 0.000 0.931 254 G HN 2.010 nan 8.290 nan 0.000 0.612 255 S N -0.712 114.967 115.700 -0.034 0.000 2.586 255 S HA 0.699 5.164 4.470 -0.007 0.000 0.274 255 S C 0.262 174.768 174.600 -0.157 0.000 1.281 255 S CA -0.287 57.837 58.200 -0.128 0.000 1.035 255 S CB 1.426 64.549 63.200 -0.127 0.000 0.962 255 S HN 0.825 nan 8.310 nan 0.000 0.512 256 I N 2.449 122.831 120.570 -0.314 0.000 2.474 256 I HA 0.494 4.660 4.170 -0.007 0.000 0.294 256 I C -1.835 174.026 176.117 -0.427 0.000 1.005 256 I CA -0.891 60.278 61.300 -0.219 0.000 1.113 256 I CB 0.985 38.920 38.000 -0.108 0.000 1.289 256 I HN 0.588 nan 8.210 nan 0.000 0.436 257 Y N 6.021 126.313 120.300 -0.013 0.000 2.338 257 Y HA 0.639 5.186 4.550 -0.006 0.000 0.333 257 Y C 0.245 176.070 175.900 -0.126 0.000 0.968 257 Y CA -0.754 57.334 58.100 -0.021 0.000 1.123 257 Y CB 1.918 40.417 38.460 0.065 0.000 1.165 257 Y HN 0.562 nan 8.280 nan 0.000 0.452 258 A N 3.078 125.895 122.820 -0.005 0.000 2.301 258 A HA 0.749 5.065 4.320 -0.007 0.000 0.298 258 A C -0.894 176.588 177.584 -0.170 0.000 1.185 258 A CA -0.534 51.447 52.037 -0.093 0.000 0.830 258 A CB 0.406 19.361 19.000 -0.075 0.000 1.112 258 A HN 0.536 nan 8.150 nan 0.000 0.508 259 V N 3.030 122.795 119.914 -0.247 0.000 2.487 259 V HA 0.246 4.361 4.120 -0.007 0.000 0.298 259 V C -0.034 175.980 176.094 -0.134 0.000 1.028 259 V CA -0.684 61.441 62.300 -0.291 0.000 0.860 259 V CB 1.645 33.177 31.823 -0.485 0.000 0.991 259 V HN 0.985 nan 8.190 nan 0.000 0.427 260 E N 4.823 124.986 120.200 -0.062 0.000 2.265 260 E HA 0.185 4.531 4.350 -0.007 0.000 0.272 260 E C -0.101 176.470 176.600 -0.048 0.000 1.067 260 E CA -0.255 56.126 56.400 -0.032 0.000 0.900 260 E CB 0.677 30.321 29.700 -0.094 0.000 1.017 260 E HN 0.447 nan 8.360 nan 0.000 0.431 261 M N 3.568 123.312 119.600 0.238 0.000 2.854 261 M HA 0.088 4.564 4.480 -0.007 0.000 0.251 261 M C -0.621 176.021 176.300 0.570 0.000 1.301 261 M CA 0.018 55.495 55.300 0.294 0.000 1.059 261 M CB -1.383 31.323 32.600 0.176 0.000 1.419 261 M HN 0.448 nan 8.290 nan 0.000 0.467 262 H N -2.925 116.442 119.070 0.495 0.000 2.615 262 H HA 0.507 5.059 4.556 -0.007 0.000 0.346 262 H C -2.267 173.124 175.328 0.104 0.000 1.200 262 H CA -2.420 53.736 56.048 0.182 0.000 1.264 262 H CB -0.741 28.988 29.762 -0.055 0.000 1.699 262 H HN -0.185 nan 8.280 nan 0.000 0.567 263 P HA -0.219 nan 4.420 nan 0.000 0.216 263 P C 1.392 178.840 177.300 0.247 0.000 1.153 263 P CA 2.157 65.308 63.100 0.085 0.000 0.858 263 P CB 0.236 31.850 31.700 -0.143 0.000 0.789 264 K N -0.415 120.139 120.400 0.256 0.000 2.026 264 K HA -0.109 4.207 4.320 -0.007 0.000 0.208 264 K C 2.224 179.044 176.600 0.367 0.000 1.048 264 K CA 1.955 58.396 56.287 0.256 0.000 0.929 264 K CB -1.100 31.473 32.500 0.120 0.000 0.713 264 K HN 0.075 nan 8.250 nan 0.000 0.439 265 G N 0.341 109.454 108.800 0.521 0.000 2.408 265 G HA2 -0.171 3.785 3.960 -0.007 0.000 0.217 265 G HA3 -0.171 3.785 3.960 -0.007 0.000 0.217 265 G C 1.474 176.550 174.900 0.293 0.000 1.150 265 G CA 0.783 46.062 45.100 0.299 0.000 0.776 265 G HN 0.212 nan 8.290 nan 0.000 0.542 266 V N 0.801 120.916 119.914 0.335 0.000 2.323 266 V HA -0.055 4.061 4.120 -0.007 0.000 0.244 266 V C 2.895 179.216 176.094 0.378 0.000 1.041 266 V CA 1.259 63.774 62.300 0.359 0.000 1.025 266 V CB -0.364 31.705 31.823 0.410 0.000 0.656 266 V HN 0.325 nan 8.190 nan 0.000 0.451 267 L N -0.291 121.143 121.223 0.352 0.000 2.083 267 L HA -0.154 4.181 4.340 -0.007 0.000 0.209 267 L C 2.602 179.726 176.870 0.425 0.000 1.083 267 L CA 1.552 56.617 54.840 0.376 0.000 0.752 267 L CB -0.560 41.658 42.059 0.266 0.000 0.899 267 L HN 0.311 nan 8.230 nan 0.000 0.433 268 S N -0.341 115.558 115.700 0.332 0.000 2.355 268 S HA -0.182 4.284 4.470 -0.007 0.000 0.222 268 S C 1.787 176.522 174.600 0.224 0.000 1.031 268 S CA 1.268 59.624 58.200 0.260 0.000 0.993 268 S CB -0.382 62.958 63.200 0.234 0.000 0.859 268 S HN 0.385 nan 8.310 nan 0.000 0.453 269 F N 2.212 122.238 119.950 0.127 0.000 2.102 269 F HA -0.035 4.488 4.527 -0.007 0.000 0.298 269 F C 1.776 177.597 175.800 0.035 0.000 1.105 269 F CA 1.267 59.309 58.000 0.071 0.000 1.239 269 F CB -0.195 38.851 39.000 0.077 0.000 0.991 269 F HN 0.071 nan 8.300 nan 0.000 0.474 270 L N 0.099 121.365 121.223 0.071 0.000 2.291 270 L HA -0.133 4.203 4.340 -0.007 0.000 0.214 270 L C 2.650 179.411 176.870 -0.181 0.000 1.120 270 L CA 0.718 55.535 54.840 -0.037 0.000 0.799 270 L CB -0.680 41.542 42.059 0.272 0.000 0.925 270 L HN 0.145 nan 8.230 nan 0.000 0.446 271 R N 0.531 120.945 120.500 -0.143 0.000 2.075 271 R HA -0.156 4.179 4.340 -0.007 0.000 0.232 271 R C 1.615 177.560 176.300 -0.591 0.000 1.126 271 R CA 1.670 57.422 56.100 -0.581 0.000 0.963 271 R CB -0.180 29.955 30.300 -0.275 0.000 0.858 271 R HN 0.329 nan 8.270 nan 0.000 0.435 272 D N 0.156 120.316 120.400 -0.399 0.000 2.117 272 D HA -0.129 4.507 4.640 -0.007 0.000 0.197 272 D C 1.983 177.971 176.300 -0.520 0.000 0.987 272 D CA 1.074 54.841 54.000 -0.387 0.000 0.829 272 D CB -0.170 40.473 40.800 -0.261 0.000 0.961 272 D HN 0.063 nan 8.370 nan 0.000 0.460 273 V N 1.075 120.601 119.914 -0.647 0.000 2.343 273 V HA -0.179 3.937 4.120 -0.007 0.000 0.247 273 V C 2.558 178.189 176.094 -0.773 0.000 1.051 273 V CA 2.053 63.956 62.300 -0.661 0.000 1.036 273 V CB -1.012 30.411 31.823 -0.666 0.000 0.654 273 V HN 0.240 nan 8.190 nan 0.000 0.451 274 G N -0.043 108.211 108.800 -0.910 0.000 2.459 274 G HA2 -0.245 3.710 3.960 -0.007 0.000 0.217 274 G HA3 -0.245 3.710 3.960 -0.007 0.000 0.217 274 G C 1.578 175.708 174.900 -1.283 0.000 1.183 274 G CA 1.201 45.477 45.100 -1.373 0.000 0.776 274 G HN 0.488 nan 8.290 nan 0.000 0.552 275 I N 1.463 121.399 120.570 -1.057 0.000 2.226 275 I HA -0.192 3.974 4.170 -0.007 0.000 0.245 275 I C 3.314 179.173 176.117 -0.431 0.000 1.100 275 I CA 1.004 61.939 61.300 -0.608 0.000 1.374 275 I CB -0.257 37.492 38.000 -0.418 0.000 1.057 275 I HN 0.249 nan 8.210 nan 0.000 0.413 276 A N 0.838 123.403 122.820 -0.425 0.000 1.908 276 A HA -0.251 4.065 4.320 -0.007 0.000 0.218 276 A C 2.509 179.889 177.584 -0.341 0.000 1.181 276 A CA 2.397 54.272 52.037 -0.271 0.000 0.627 276 A CB -0.899 18.002 19.000 -0.166 0.000 0.818 276 A HN 0.547 nan 8.150 nan 0.000 0.445 277 S N -0.568 114.683 115.700 -0.747 0.000 2.402 277 S HA -0.090 4.375 4.470 -0.007 0.000 0.229 277 S C 1.720 176.081 174.600 -0.399 0.000 1.021 277 S CA 1.320 58.971 58.200 -0.915 0.000 0.974 277 S CB -0.799 61.565 63.200 -1.393 0.000 0.800 277 S HN 0.242 nan 8.310 nan 0.000 0.484 278 V N 2.304 122.019 119.914 -0.332 0.000 2.358 278 V HA -0.093 4.023 4.120 -0.007 0.000 0.246 278 V C 2.737 178.765 176.094 -0.109 0.000 1.047 278 V CA 1.632 63.832 62.300 -0.167 0.000 1.035 278 V CB -0.566 31.189 31.823 -0.113 0.000 0.658 278 V HN 0.415 nan 8.190 nan 0.000 0.452 279 K N -0.191 120.139 120.400 -0.117 0.000 2.097 279 K HA -0.093 4.223 4.320 -0.007 0.000 0.205 279 K C 2.063 178.651 176.600 -0.020 0.000 1.050 279 K CA 1.057 57.311 56.287 -0.056 0.000 0.938 279 K CB -0.627 31.844 32.500 -0.048 0.000 0.718 279 K HN 0.334 nan 8.250 nan 0.000 0.442 280 L N 1.262 122.482 121.223 -0.006 0.000 2.093 280 L HA -0.037 4.299 4.340 -0.007 0.000 0.208 280 L C 2.190 179.078 176.870 0.030 0.000 1.085 280 L CA 1.703 56.574 54.840 0.051 0.000 0.755 280 L CB -0.852 41.307 42.059 0.167 0.000 0.904 280 L HN 0.125 nan 8.230 nan 0.000 0.435 281 A N -0.599 122.219 122.820 -0.003 0.000 1.892 281 A HA -0.271 4.045 4.320 -0.007 0.000 0.218 281 A C 2.168 179.752 177.584 -0.000 0.000 1.188 281 A CA 2.058 54.093 52.037 -0.004 0.000 0.631 281 A CB -0.681 18.302 19.000 -0.028 0.000 0.822 281 A HN 0.618 nan 8.150 nan 0.000 0.447 282 E N -0.529 119.667 120.200 -0.007 0.000 2.077 282 E HA -0.161 4.185 4.350 -0.007 0.000 0.193 282 E C 1.898 178.502 176.600 0.006 0.000 0.989 282 E CA 1.257 57.656 56.400 -0.002 0.000 0.800 282 E CB -0.310 29.387 29.700 -0.007 0.000 0.746 282 E HN 0.710 nan 8.360 nan 0.000 0.452 283 I N 0.832 121.409 120.570 0.011 0.000 2.226 283 I HA -0.267 3.898 4.170 -0.007 0.000 0.245 283 I C 2.322 178.449 176.117 0.017 0.000 1.100 283 I CA 1.175 62.485 61.300 0.017 0.000 1.374 283 I CB -0.133 37.880 38.000 0.022 0.000 1.057 283 I HN 0.005 nan 8.210 nan 0.000 0.413 284 R N 0.665 121.177 120.500 0.020 0.000 2.276 284 R HA 0.066 4.402 4.340 -0.007 0.000 0.203 284 R C 1.260 177.569 176.300 0.015 0.000 1.017 284 R CA 0.715 56.828 56.100 0.020 0.000 1.010 284 R CB -0.088 30.229 30.300 0.028 0.000 0.900 284 R HN 0.502 nan 8.270 nan 0.000 0.469 285 G N 1.459 110.265 108.800 0.011 0.000 2.182 285 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.248 285 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.248 285 G C 0.028 174.932 174.900 0.007 0.000 1.042 285 G CA 0.316 45.421 45.100 0.008 0.000 0.775 285 G HN 0.289 nan 8.290 nan 0.000 0.501 286 V N -2.832 117.086 119.914 0.007 0.000 2.715 286 V HA 0.761 4.877 4.120 -0.007 0.000 0.310 286 V C 0.409 176.503 176.094 -0.000 0.000 1.054 286 V CA -1.612 60.691 62.300 0.005 0.000 0.928 286 V CB 2.066 33.895 31.823 0.009 0.000 1.007 286 V HN 0.291 nan 8.190 nan 0.000 0.437 287 N N 5.039 123.738 118.700 -0.001 0.000 2.452 287 N HA 0.236 4.972 4.740 -0.007 0.000 0.266 287 N C -1.500 174.005 175.510 -0.009 0.000 1.175 287 N CA -1.205 51.842 53.050 -0.005 0.000 0.945 287 N CB 1.855 40.340 38.487 -0.004 0.000 1.063 287 N HN 0.625 nan 8.380 nan 0.000 0.472 288 P HA -0.116 nan 4.420 nan 0.000 0.220 288 P C 1.547 178.836 177.300 -0.018 0.000 1.152 288 P CA 0.441 63.529 63.100 -0.020 0.000 0.812 288 P CB 0.480 32.166 31.700 -0.024 0.000 0.792 289 L N 0.151 121.365 121.223 -0.016 0.000 2.044 289 L HA 0.210 4.546 4.340 -0.007 0.000 0.205 289 L C 1.148 178.006 176.870 -0.020 0.000 1.075 289 L CA 0.831 55.658 54.840 -0.022 0.000 0.747 289 L CB -1.515 40.530 42.059 -0.023 0.000 0.903 289 L HN -0.182 nan 8.230 nan 0.000 0.435 290 A N -0.368 122.444 122.820 -0.014 0.000 2.492 290 A HA 0.397 4.712 4.320 -0.007 0.000 0.254 290 A C 0.315 177.894 177.584 -0.009 0.000 1.091 290 A CA 0.501 52.532 52.037 -0.010 0.000 0.768 290 A CB -0.673 18.324 19.000 -0.005 0.000 1.028 290 A HN 0.516 nan 8.150 nan 0.000 0.498 291 T N 1.615 116.164 114.554 -0.009 0.000 3.401 291 T HA 0.468 4.813 4.350 -0.007 0.000 0.341 291 T C -1.881 172.818 174.700 -0.002 0.000 1.674 291 T CA -1.209 60.887 62.100 -0.006 0.000 1.600 291 T CB 1.092 69.954 68.868 -0.010 0.000 0.974 291 T HN 0.444 nan 8.240 nan 0.000 0.672 292 P HA -0.110 nan 4.420 nan 0.000 0.217 292 P C 1.449 178.752 177.300 0.005 0.000 1.150 292 P CA 0.907 64.008 63.100 0.003 0.000 0.832 292 P CB 0.337 32.039 31.700 0.004 0.000 0.787 293 R N -0.406 120.098 120.500 0.006 0.000 2.073 293 R HA -0.028 4.307 4.340 -0.007 0.000 0.234 293 R C 2.676 178.980 176.300 0.006 0.000 1.134 293 R CA 1.206 57.310 56.100 0.008 0.000 0.952 293 R CB -0.906 29.400 30.300 0.010 0.000 0.850 293 R HN 0.202 nan 8.270 nan 0.000 0.433 294 I N 1.134 121.706 120.570 0.003 0.000 2.163 294 I HA -0.292 3.874 4.170 -0.007 0.000 0.243 294 I C 1.543 177.660 176.117 -0.001 0.000 1.085 294 I CA 1.370 62.670 61.300 -0.000 0.000 1.347 294 I CB -0.317 37.681 38.000 -0.004 0.000 1.044 294 I HN 0.124 nan 8.210 nan 0.000 0.408 295 D N 0.984 121.384 120.400 0.001 0.000 2.117 295 D HA -0.148 4.487 4.640 -0.007 0.000 0.197 295 D C 2.230 178.533 176.300 0.006 0.000 0.987 295 D CA 1.543 55.545 54.000 0.003 0.000 0.829 295 D CB -0.250 40.552 40.800 0.003 0.000 0.961 295 D HN 0.362 nan 8.370 nan 0.000 0.460 296 A N 0.281 123.105 122.820 0.007 0.000 1.930 296 A HA -0.073 4.243 4.320 -0.007 0.000 0.217 296 A C 2.300 179.891 177.584 0.011 0.000 1.175 296 A CA 0.764 52.807 52.037 0.009 0.000 0.627 296 A CB -0.664 18.342 19.000 0.010 0.000 0.815 296 A HN 0.199 nan 8.150 nan 0.000 0.443 297 L N -0.732 120.497 121.223 0.010 0.000 2.093 297 L HA -0.152 4.184 4.340 -0.007 0.000 0.208 297 L C 2.512 179.389 176.870 0.012 0.000 1.085 297 L CA 1.351 56.198 54.840 0.012 0.000 0.755 297 L CB -0.305 41.759 42.059 0.008 0.000 0.904 297 L HN 0.325 nan 8.230 nan 0.000 0.435 298 K N -0.228 120.176 120.400 0.006 0.000 2.097 298 K HA -0.153 4.162 4.320 -0.007 0.000 0.206 298 K C 2.235 178.845 176.600 0.016 0.000 1.049 298 K CA 1.189 57.480 56.287 0.007 0.000 0.933 298 K CB -0.093 32.408 32.500 0.003 0.000 0.717 298 K HN 0.284 nan 8.250 nan 0.000 0.442 299 R N 0.358 120.867 120.500 0.016 0.000 2.115 299 R HA -0.045 4.291 4.340 -0.007 0.000 0.226 299 R C 2.216 178.530 176.300 0.023 0.000 1.100 299 R CA 1.049 57.160 56.100 0.019 0.000 0.980 299 R CB -0.050 30.259 30.300 0.015 0.000 0.875 299 R HN 0.128 nan 8.270 nan 0.000 0.445 300 R N 0.082 120.595 120.500 0.023 0.000 2.161 300 R HA 0.113 4.449 4.340 -0.007 0.000 0.213 300 R C 0.701 177.020 176.300 0.033 0.000 1.055 300 R CA 0.553 56.668 56.100 0.025 0.000 0.996 300 R CB 0.296 30.609 30.300 0.022 0.000 0.901 300 R HN 0.078 nan 8.270 nan 0.000 0.456 301 L N 1.615 122.862 121.223 0.040 0.000 2.959 301 L HA 0.263 4.598 4.340 -0.007 0.000 0.236 301 L C -0.302 176.612 176.870 0.074 0.000 1.296 301 L CA -0.269 54.606 54.840 0.057 0.000 1.047 301 L CB 0.475 42.575 42.059 0.067 0.000 1.395 301 L HN 0.069 nan 8.230 nan 0.000 0.492 302 Q N 0.000 119.839 119.800 0.065 0.000 2.315 302 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 302 Q CA 0.000 55.849 55.803 0.076 0.000 1.022 302 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 302 Q HN 0.000 nan 8.270 nan 0.000 0.481