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 3juk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIKKCLFPAA GYGTRFLPIT KTIPKEMLPI VDKPLIQYAV EEAMEAGCEV DATA SEQUENCE MAIVTGRNKR SLEDYFDTSY XXXXXXXXXN KENALKSIRN IIEKCCFSYV DATA SEQUENCE RQKQMKGLGH AILTGEALIG NEPFAVILAD DLCISHDHPS VLKQMTSLYQ DATA SEQUENCE KYQCSIVAIE EVALEEVSKY GVIRGEWLEE GVYEIKDMVE KPNQEDAPSN DATA SEQUENCE LAVIGRYILT PDIFEILSET KPGKNNEIQI TDALRTQAKR KRIIAYQFKG DATA SEQUENCE KRYDCGSVEG YIEASNAYYK KRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.036 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 I N 4.418 124.987 120.570 -0.001 0.000 2.363 2 I HA 0.156 4.326 4.170 0.001 0.000 0.292 2 I C 1.198 177.298 176.117 -0.028 0.000 1.075 2 I CA 0.014 61.282 61.300 -0.054 0.000 1.333 2 I CB 0.684 38.598 38.000 -0.144 0.000 1.415 2 I HN 0.556 nan 8.210 nan 0.000 0.502 3 K N 4.965 125.357 120.400 -0.013 0.000 2.356 3 K HA 0.160 4.481 4.320 0.001 0.000 0.195 3 K C 0.304 176.889 176.600 -0.025 0.000 1.037 3 K CA 0.413 56.690 56.287 -0.018 0.000 1.014 3 K CB 0.480 32.972 32.500 -0.014 0.000 0.815 3 K HN 0.470 nan 8.250 nan 0.000 0.507 4 K N 0.248 120.643 120.400 -0.009 0.000 2.270 4 K HA 0.291 4.611 4.320 0.001 0.000 0.255 4 K C -0.975 175.627 176.600 0.004 0.000 0.936 4 K CA -0.499 55.784 56.287 -0.007 0.000 0.809 4 K CB 2.351 34.851 32.500 -0.000 0.000 1.131 4 K HN -0.121 nan 8.250 nan 0.000 0.427 5 C N 4.560 123.841 119.300 -0.032 0.000 2.369 5 C HA 0.440 4.900 4.460 0.001 0.000 0.322 5 C C -0.755 174.118 174.990 -0.195 0.000 1.258 5 C CA -0.858 58.061 59.018 -0.164 0.000 1.487 5 C CB 0.223 27.779 27.740 -0.307 0.000 2.165 5 C HN 0.746 nan 8.230 nan 0.000 0.483 6 L N 6.266 127.390 121.223 -0.165 0.000 2.275 6 L HA 0.599 4.939 4.340 0.001 0.000 0.288 6 L C -1.359 175.385 176.870 -0.209 0.000 1.046 6 L CA 0.041 54.853 54.840 -0.046 0.000 0.805 6 L CB 0.879 43.007 42.059 0.115 0.000 1.193 6 L HN 0.690 nan 8.230 nan 0.000 0.426 7 F N 5.844 125.826 119.950 0.053 0.000 2.347 7 F HA 0.450 4.977 4.527 0.001 0.000 0.366 7 F C -2.003 173.843 175.800 0.078 0.000 1.107 7 F CA -2.560 55.482 58.000 0.070 0.000 1.058 7 F CB 1.022 40.063 39.000 0.068 0.000 1.236 7 F HN 0.376 nan 8.300 nan 0.000 0.456 8 P HA 0.344 nan 4.420 nan 0.000 0.276 8 P C -0.302 177.098 177.300 0.166 0.000 1.235 8 P CA -0.063 63.131 63.100 0.156 0.000 0.772 8 P CB 1.308 33.075 31.700 0.112 0.000 0.871 9 A N 2.950 125.857 122.820 0.145 0.000 2.758 9 A HA 0.531 4.851 4.320 0.001 0.000 0.223 9 A C 0.789 178.435 177.584 0.103 0.000 0.877 9 A CA 0.168 52.282 52.037 0.128 0.000 1.152 9 A CB -0.358 18.733 19.000 0.151 0.000 1.239 9 A HN 0.410 nan 8.150 nan 0.000 0.470 10 A N -0.232 122.638 122.820 0.083 0.000 2.503 10 A HA 0.585 4.906 4.320 0.001 0.000 0.263 10 A C 1.076 178.669 177.584 0.016 0.000 1.258 10 A CA 0.486 52.562 52.037 0.065 0.000 0.936 10 A CB -0.274 18.762 19.000 0.060 0.000 1.070 10 A HN 1.022 nan 8.150 nan 0.000 0.522 11 G N -1.851 106.961 108.800 0.021 0.000 2.503 11 G HA2 0.347 4.308 3.960 0.001 0.000 0.257 11 G HA3 0.347 4.308 3.960 0.001 0.000 0.257 11 G C 0.457 175.402 174.900 0.074 0.000 1.214 11 G CA -0.301 44.780 45.100 -0.030 0.000 0.839 11 G HN 0.381 nan 8.290 nan 0.000 0.559 12 Y N 1.105 121.441 120.300 0.060 0.000 2.145 12 Y HA -0.044 4.506 4.550 0.000 0.000 0.286 12 Y C 2.518 178.458 175.900 0.066 0.000 1.145 12 Y CA 0.716 58.847 58.100 0.053 0.000 1.148 12 Y CB 0.133 38.618 38.460 0.042 0.000 0.981 12 Y HN 0.764 nan 8.280 nan 0.000 0.507 13 G N -0.067 108.884 108.800 0.252 0.000 2.198 13 G HA2 -0.315 3.646 3.960 0.001 0.000 0.257 13 G HA3 -0.315 3.646 3.960 0.001 0.000 0.257 13 G C 0.702 175.725 174.900 0.206 0.000 1.042 13 G CA 0.491 45.732 45.100 0.236 0.000 0.791 13 G HN 0.360 nan 8.290 nan 0.000 0.502 14 T N -0.373 114.283 114.554 0.169 0.000 2.792 14 T HA -0.255 4.095 4.350 0.001 0.000 0.268 14 T C 2.275 176.983 174.700 0.014 0.000 1.059 14 T CA 1.945 64.095 62.100 0.083 0.000 1.136 14 T CB -0.110 68.807 68.868 0.081 0.000 0.846 14 T HN 0.768 nan 8.240 nan 0.000 0.489 15 R N -0.047 120.441 120.500 -0.019 0.000 2.193 15 R HA 0.055 4.395 4.340 0.001 0.000 0.213 15 R C 0.892 176.945 176.300 -0.413 0.000 1.055 15 R CA 1.004 56.972 56.100 -0.220 0.000 0.995 15 R CB -0.189 29.932 30.300 -0.300 0.000 0.893 15 R HN 0.362 nan 8.270 nan 0.000 0.459 16 F N 0.416 120.344 119.950 -0.038 0.000 2.647 16 F HA 0.261 4.789 4.527 0.001 0.000 0.300 16 F C -0.140 175.631 175.800 -0.049 0.000 1.106 16 F CA -0.796 57.164 58.000 -0.068 0.000 1.313 16 F CB 0.409 39.335 39.000 -0.123 0.000 1.007 16 F HN -0.069 nan 8.300 nan 0.000 0.536 17 L N 2.465 123.722 121.223 0.057 0.000 2.467 17 L HA 0.134 4.474 4.340 0.001 0.000 0.270 17 L C -0.560 176.319 176.870 0.016 0.000 1.205 17 L CA -1.054 53.805 54.840 0.031 0.000 0.828 17 L CB 0.118 42.176 42.059 -0.001 0.000 1.101 17 L HN -0.057 nan 8.230 nan 0.000 0.479 18 P HA 0.006 nan 4.420 nan 0.000 0.245 18 P C 1.556 178.866 177.300 0.018 0.000 1.206 18 P CA 0.532 63.638 63.100 0.010 0.000 0.781 18 P CB 0.362 32.062 31.700 -0.000 0.000 0.994 19 I N 1.509 122.098 120.570 0.032 0.000 2.493 19 I HA -0.154 4.016 4.170 0.001 0.000 0.254 19 I C 1.545 177.671 176.117 0.016 0.000 1.160 19 I CA 1.584 62.897 61.300 0.021 0.000 1.445 19 I CB -0.202 37.809 38.000 0.019 0.000 1.086 19 I HN -0.036 nan 8.210 nan 0.000 0.433 20 T N -1.521 113.057 114.554 0.040 0.000 3.163 20 T HA -0.122 4.228 4.350 0.001 0.000 0.260 20 T C 1.644 176.363 174.700 0.031 0.000 1.156 20 T CA 0.812 62.936 62.100 0.039 0.000 1.072 20 T CB -0.485 68.436 68.868 0.087 0.000 0.937 20 T HN 0.555 nan 8.240 nan 0.000 0.528 21 K N 0.754 121.162 120.400 0.014 0.000 2.366 21 K HA 0.025 4.345 4.320 0.001 0.000 0.198 21 K C 1.416 178.017 176.600 0.002 0.000 1.044 21 K CA 0.991 57.277 56.287 -0.001 0.000 0.973 21 K CB -0.027 32.464 32.500 -0.014 0.000 0.767 21 K HN 0.249 nan 8.250 nan 0.000 0.475 22 T N 0.175 114.730 114.554 0.001 0.000 3.057 22 T HA 0.321 4.671 4.350 0.001 0.000 0.254 22 T C 0.269 174.963 174.700 -0.010 0.000 0.965 22 T CA -0.202 61.895 62.100 -0.005 0.000 0.978 22 T CB 0.436 69.298 68.868 -0.011 0.000 1.169 22 T HN 0.018 nan 8.240 nan 0.000 0.489 23 I N 3.285 123.845 120.570 -0.016 0.000 2.330 23 I HA 0.344 4.514 4.170 0.001 0.000 0.289 23 I C -2.670 173.427 176.117 -0.033 0.000 1.001 23 I CA -2.694 58.585 61.300 -0.035 0.000 1.193 23 I CB 1.831 39.798 38.000 -0.056 0.000 1.345 23 I HN -0.069 nan 8.210 nan 0.000 0.461 24 P HA -0.043 nan 4.420 nan 0.000 0.266 24 P C 0.367 177.630 177.300 -0.061 0.000 1.193 24 P CA -0.159 62.936 63.100 -0.008 0.000 0.770 24 P CB 0.545 32.252 31.700 0.013 0.000 0.836 25 K N 2.255 122.618 120.400 -0.060 0.000 2.147 25 K HA -0.209 4.112 4.320 0.001 0.000 0.205 25 K C 0.933 177.420 176.600 -0.188 0.000 1.049 25 K CA 1.735 57.908 56.287 -0.189 0.000 0.936 25 K CB -0.365 32.046 32.500 -0.148 0.000 0.722 25 K HN 0.199 nan 8.250 nan 0.000 0.446 26 E N 0.141 120.297 120.200 -0.072 0.000 2.409 26 E HA -0.029 4.321 4.350 0.001 0.000 0.198 26 E C 1.444 178.001 176.600 -0.071 0.000 1.024 26 E CA 0.760 57.141 56.400 -0.032 0.000 0.861 26 E CB 0.035 29.766 29.700 0.052 0.000 0.788 26 E HN 0.315 nan 8.360 nan 0.000 0.521 27 M N -0.106 119.423 119.600 -0.118 0.000 2.441 27 M HA 0.155 4.635 4.480 0.001 0.000 0.244 27 M C 0.044 176.230 176.300 -0.191 0.000 1.122 27 M CA 0.076 55.265 55.300 -0.184 0.000 1.041 27 M CB -0.170 32.323 32.600 -0.179 0.000 1.438 27 M HN 0.051 nan 8.290 nan 0.000 0.484 28 L N 3.083 124.191 121.223 -0.191 0.000 2.485 28 L HA 0.058 4.398 4.340 0.001 0.000 0.275 28 L C -1.804 175.037 176.870 -0.048 0.000 1.207 28 L CA -1.052 53.684 54.840 -0.174 0.000 0.855 28 L CB -0.122 41.692 42.059 -0.410 0.000 1.114 28 L HN -0.019 nan 8.230 nan 0.000 0.485 29 P HA 0.115 nan 4.420 nan 0.000 0.281 29 P C 0.194 177.533 177.300 0.065 0.000 1.249 29 P CA -0.469 62.647 63.100 0.027 0.000 0.810 29 P CB 1.620 33.324 31.700 0.007 0.000 1.008 30 I N 1.626 122.168 120.570 -0.046 0.000 3.578 30 I HA -0.014 4.157 4.170 0.001 0.000 0.295 30 I C 1.556 177.575 176.117 -0.164 0.000 1.280 30 I CA 0.516 61.703 61.300 -0.187 0.000 1.347 30 I CB -0.362 37.467 38.000 -0.286 0.000 1.051 30 I HN 0.256 nan 8.210 nan 0.000 0.460 31 V N 0.107 119.980 119.914 -0.068 0.000 5.383 31 V HA -0.138 3.982 4.120 0.001 0.000 0.128 31 V C -0.065 176.062 176.094 0.056 0.000 1.254 31 V CA 0.856 63.185 62.300 0.048 0.000 0.690 31 V CB -0.078 31.905 31.823 0.267 0.000 0.804 31 V HN 0.344 nan 8.190 nan 0.000 0.672 32 D N -0.411 120.009 120.400 0.033 0.000 2.539 32 D HA 0.254 4.894 4.640 0.001 0.000 0.232 32 D C 0.115 176.414 176.300 -0.002 0.000 1.256 32 D CA 0.023 54.051 54.000 0.045 0.000 0.810 32 D CB 0.594 41.462 40.800 0.113 0.000 1.090 32 D HN 0.482 nan 8.370 nan 0.000 0.519 33 K N 1.508 121.874 120.400 -0.056 0.000 2.565 33 K HA 0.351 4.671 4.320 0.001 0.000 0.249 33 K C -3.004 173.570 176.600 -0.044 0.000 0.958 33 K CA -1.919 54.327 56.287 -0.069 0.000 0.806 33 K CB 2.402 34.814 32.500 -0.147 0.000 1.194 33 K HN -0.202 nan 8.250 nan 0.000 0.434 34 P HA -0.056 nan 4.420 nan 0.000 0.269 34 P C 0.922 178.233 177.300 0.018 0.000 1.209 34 P CA -0.497 62.509 63.100 -0.158 0.000 0.776 34 P CB 0.719 32.146 31.700 -0.455 0.000 0.876 35 L N 3.025 124.277 121.223 0.049 0.000 2.021 35 L HA -0.212 4.129 4.340 0.001 0.000 0.215 35 L C 2.463 179.436 176.870 0.171 0.000 1.074 35 L CA 1.786 56.701 54.840 0.126 0.000 0.760 35 L CB -1.780 40.306 42.059 0.045 0.000 0.889 35 L HN 0.384 nan 8.230 nan 0.000 0.433 36 I N -0.179 120.451 120.570 0.100 0.000 2.248 36 I HA -0.327 3.843 4.170 0.001 0.000 0.248 36 I C 2.706 178.958 176.117 0.225 0.000 1.107 36 I CA 1.474 62.864 61.300 0.150 0.000 1.373 36 I CB -0.343 37.747 38.000 0.150 0.000 1.055 36 I HN 0.397 nan 8.210 nan 0.000 0.418 37 Q N -0.982 118.941 119.800 0.205 0.000 2.079 37 Q HA -0.254 4.086 4.340 0.001 0.000 0.200 37 Q C 2.286 178.367 176.000 0.135 0.000 0.974 37 Q CA 1.817 57.764 55.803 0.239 0.000 0.840 37 Q CB -0.291 28.524 28.738 0.129 0.000 0.898 37 Q HN 0.588 nan 8.270 nan 0.000 0.430 38 Y N -0.011 120.347 120.300 0.096 0.000 2.165 38 Y HA -0.244 4.307 4.550 0.001 0.000 0.286 38 Y C 2.404 178.371 175.900 0.112 0.000 1.155 38 Y CA 1.380 59.526 58.100 0.077 0.000 1.164 38 Y CB -0.510 37.969 38.460 0.031 0.000 0.978 38 Y HN 0.280 nan 8.280 nan 0.000 0.513 39 A N -0.522 122.487 122.820 0.314 0.000 1.908 39 A HA -0.174 4.146 4.320 0.001 0.000 0.218 39 A C 2.398 180.202 177.584 0.366 0.000 1.181 39 A CA 2.091 54.331 52.037 0.339 0.000 0.627 39 A CB -1.239 18.019 19.000 0.430 0.000 0.818 39 A HN 0.249 nan 8.150 nan 0.000 0.445 40 V N 0.170 120.206 119.914 0.204 0.000 2.295 40 V HA -0.281 3.840 4.120 0.001 0.000 0.246 40 V C 2.386 178.566 176.094 0.143 0.000 1.049 40 V CA 2.311 64.675 62.300 0.107 0.000 1.024 40 V CB -0.996 30.802 31.823 -0.041 0.000 0.648 40 V HN 0.664 nan 8.190 nan 0.000 0.447 41 E N -0.016 120.265 120.200 0.134 0.000 2.118 41 E HA -0.310 4.041 4.350 0.001 0.000 0.195 41 E C 2.204 178.872 176.600 0.114 0.000 0.992 41 E CA 1.607 58.070 56.400 0.105 0.000 0.804 41 E CB -0.167 29.579 29.700 0.077 0.000 0.741 41 E HN 0.748 nan 8.360 nan 0.000 0.458 42 E N 0.872 121.159 120.200 0.145 0.000 2.031 42 E HA -0.226 4.124 4.350 0.001 0.000 0.193 42 E C 2.108 178.767 176.600 0.099 0.000 0.994 42 E CA 1.177 57.650 56.400 0.121 0.000 0.800 42 E CB -0.129 29.645 29.700 0.124 0.000 0.752 42 E HN 0.228 nan 8.360 nan 0.000 0.447 43 A N 0.966 123.867 122.820 0.136 0.000 1.908 43 A HA -0.226 4.095 4.320 0.001 0.000 0.218 43 A C 2.267 179.886 177.584 0.058 0.000 1.181 43 A CA 1.911 54.007 52.037 0.098 0.000 0.627 43 A CB -0.593 18.528 19.000 0.201 0.000 0.818 43 A HN 0.360 nan 8.150 nan 0.000 0.445 44 M N -1.308 118.329 119.600 0.062 0.000 2.065 44 M HA -0.211 4.269 4.480 0.001 0.000 0.259 44 M C 2.295 178.615 176.300 0.033 0.000 1.069 44 M CA 2.163 57.482 55.300 0.031 0.000 1.110 44 M CB -0.559 32.060 32.600 0.033 0.000 1.328 44 M HN 0.642 nan 8.290 nan 0.000 0.405 45 E N 0.425 120.654 120.200 0.048 0.000 2.097 45 E HA -0.218 4.132 4.350 0.001 0.000 0.196 45 E C 1.783 178.405 176.600 0.038 0.000 1.000 45 E CA 1.450 57.879 56.400 0.048 0.000 0.804 45 E CB -0.010 29.729 29.700 0.064 0.000 0.740 45 E HN 0.503 nan 8.360 nan 0.000 0.454 46 A N -0.289 122.551 122.820 0.033 0.000 2.172 46 A HA 0.051 4.371 4.320 0.001 0.000 0.216 46 A C 1.803 179.394 177.584 0.010 0.000 1.154 46 A CA 1.427 53.475 52.037 0.019 0.000 0.701 46 A CB -0.393 18.609 19.000 0.004 0.000 0.789 46 A HN 0.540 nan 8.150 nan 0.000 0.465 47 G N -2.855 105.951 108.800 0.010 0.000 2.184 47 G HA2 -0.205 3.755 3.960 0.001 0.000 0.206 47 G HA3 -0.205 3.755 3.960 0.001 0.000 0.206 47 G C 0.182 175.077 174.900 -0.009 0.000 0.995 47 G CA -0.154 44.948 45.100 0.003 0.000 0.651 47 G HN 0.590 nan 8.290 nan 0.000 0.511 48 C N 0.696 119.988 119.300 -0.013 0.000 2.604 48 C HA 0.582 5.042 4.460 0.001 0.000 0.396 48 C C 1.502 176.465 174.990 -0.045 0.000 1.282 48 C CA 0.372 59.374 59.018 -0.027 0.000 2.292 48 C CB 0.909 28.636 27.740 -0.021 0.000 2.633 48 C HN 0.587 nan 8.230 nan 0.000 0.620 49 E N -0.154 120.005 120.200 -0.068 0.000 2.603 49 E HA 0.139 4.489 4.350 0.001 0.000 0.224 49 E C -0.795 175.708 176.600 -0.163 0.000 0.896 49 E CA 0.190 56.530 56.400 -0.100 0.000 1.224 49 E CB 0.792 30.452 29.700 -0.067 0.000 1.206 49 E HN 0.436 nan 8.360 nan 0.000 0.576 50 V N 3.256 123.082 119.914 -0.145 0.000 2.378 50 V HA 0.283 4.403 4.120 0.001 0.000 0.288 50 V C -0.451 175.540 176.094 -0.172 0.000 1.016 50 V CA -0.478 61.713 62.300 -0.182 0.000 0.840 50 V CB 1.429 33.185 31.823 -0.111 0.000 0.994 50 V HN 0.197 nan 8.190 nan 0.000 0.431 51 M N 4.732 124.134 119.600 -0.329 0.000 2.080 51 M HA 0.517 4.997 4.480 0.001 0.000 0.350 51 M C 0.150 176.385 176.300 -0.108 0.000 1.143 51 M CA -0.382 54.821 55.300 -0.161 0.000 1.064 51 M CB 0.968 33.190 32.600 -0.630 0.000 1.429 51 M HN 0.615 nan 8.290 nan 0.000 0.418 52 A N 5.910 128.761 122.820 0.051 0.000 2.276 52 A HA 0.739 5.060 4.320 0.001 0.000 0.300 52 A C -0.107 177.539 177.584 0.103 0.000 1.235 52 A CA -0.473 51.559 52.037 -0.008 0.000 0.867 52 A CB 0.254 19.238 19.000 -0.028 0.000 1.137 52 A HN 0.853 nan 8.150 nan 0.000 0.527 53 I N 3.219 123.780 120.570 -0.016 0.000 2.378 53 I HA 0.290 4.461 4.170 0.001 0.000 0.291 53 I C -0.625 175.582 176.117 0.150 0.000 0.992 53 I CA -0.837 60.526 61.300 0.105 0.000 1.154 53 I CB 1.959 40.004 38.000 0.075 0.000 1.315 53 I HN 0.261 nan 8.210 nan 0.000 0.448 54 V N 5.206 125.216 119.914 0.160 0.000 2.350 54 V HA 0.307 4.427 4.120 0.001 0.000 0.276 54 V C 0.466 176.649 176.094 0.148 0.000 1.028 54 V CA -0.373 62.003 62.300 0.127 0.000 0.860 54 V CB 1.267 33.142 31.823 0.086 0.000 0.990 54 V HN 0.881 nan 8.190 nan 0.000 0.453 55 T N 2.230 116.874 114.554 0.151 0.000 2.945 55 T HA 0.831 5.182 4.350 0.001 0.000 0.286 55 T C 0.410 175.168 174.700 0.097 0.000 1.025 55 T CA -0.047 62.134 62.100 0.136 0.000 1.039 55 T CB 2.144 71.100 68.868 0.146 0.000 1.068 55 T HN 0.694 nan 8.240 nan 0.000 0.497 56 G N 0.492 109.346 108.800 0.091 0.000 3.019 56 G HA2 0.410 4.370 3.960 0.001 0.000 0.152 56 G HA3 0.410 4.370 3.960 0.001 0.000 0.152 56 G C 0.668 175.617 174.900 0.081 0.000 1.320 56 G CA -0.714 44.440 45.100 0.090 0.000 1.013 56 G HN 0.579 nan 8.290 nan 0.000 0.593 57 R N 0.079 120.636 120.500 0.095 0.000 2.081 57 R HA -0.014 4.326 4.340 0.001 0.000 0.235 57 R C 1.408 177.735 176.300 0.045 0.000 1.131 57 R CA 1.040 57.181 56.100 0.068 0.000 0.960 57 R CB -0.721 29.624 30.300 0.076 0.000 0.856 57 R HN 0.541 nan 8.270 nan 0.000 0.436 58 N N 1.344 120.074 118.700 0.051 0.000 3.243 58 N HA -0.009 4.731 4.740 0.001 0.000 0.310 58 N C 0.530 176.053 175.510 0.022 0.000 1.313 58 N CA -0.146 52.922 53.050 0.029 0.000 1.204 58 N CB 0.358 38.864 38.487 0.031 0.000 1.483 58 N HN 0.338 nan 8.380 nan 0.000 0.553 59 K N 0.180 120.586 120.400 0.011 0.000 2.062 59 K HA -0.011 4.309 4.320 0.001 0.000 0.205 59 K C 1.621 178.195 176.600 -0.044 0.000 1.051 59 K CA 0.188 56.471 56.287 -0.007 0.000 0.941 59 K CB 0.080 32.562 32.500 -0.030 0.000 0.719 59 K HN 0.069 nan 8.250 nan 0.000 0.440 60 R N 1.619 122.090 120.500 -0.049 0.000 2.179 60 R HA -0.205 4.135 4.340 0.001 0.000 0.238 60 R C 2.786 179.053 176.300 -0.056 0.000 1.119 60 R CA 2.511 58.574 56.100 -0.061 0.000 0.915 60 R CB -1.410 28.862 30.300 -0.047 0.000 0.870 60 R HN 0.613 nan 8.270 nan 0.000 0.432 61 S N 0.737 116.412 115.700 -0.042 0.000 2.383 61 S HA -0.123 4.347 4.470 0.001 0.000 0.229 61 S C 2.278 176.854 174.600 -0.040 0.000 1.030 61 S CA 1.160 59.333 58.200 -0.045 0.000 1.002 61 S CB -0.601 62.567 63.200 -0.053 0.000 0.829 61 S HN 0.292 nan 8.310 nan 0.000 0.467 62 L N 1.191 122.405 121.223 -0.016 0.000 2.017 62 L HA -0.101 4.240 4.340 0.001 0.000 0.208 62 L C 2.970 179.899 176.870 0.098 0.000 1.073 62 L CA 1.884 56.751 54.840 0.046 0.000 0.745 62 L CB -0.452 41.681 42.059 0.125 0.000 0.894 62 L HN 0.431 nan 8.230 nan 0.000 0.432 63 E N -0.325 119.876 120.200 0.003 0.000 2.077 63 E HA -0.238 4.112 4.350 0.001 0.000 0.193 63 E C 1.670 178.230 176.600 -0.067 0.000 0.989 63 E CA 1.410 57.741 56.400 -0.114 0.000 0.800 63 E CB -0.010 29.457 29.700 -0.387 0.000 0.746 63 E HN 0.499 nan 8.360 nan 0.000 0.452 64 D N -0.131 120.226 120.400 -0.072 0.000 2.144 64 D HA -0.152 4.488 4.640 0.001 0.000 0.200 64 D C 1.595 177.836 176.300 -0.099 0.000 0.978 64 D CA 0.721 54.674 54.000 -0.078 0.000 0.833 64 D CB -0.316 40.442 40.800 -0.069 0.000 0.961 64 D HN 0.177 nan 8.370 nan 0.000 0.470 65 Y N 0.148 120.292 120.300 -0.261 0.000 2.165 65 Y HA -0.171 4.379 4.550 0.001 0.000 0.286 65 Y C 1.443 177.033 175.900 -0.516 0.000 1.155 65 Y CA 1.421 59.263 58.100 -0.430 0.000 1.164 65 Y CB -0.370 37.709 38.460 -0.635 0.000 0.978 65 Y HN -0.079 nan 8.280 nan 0.000 0.513 66 F N 0.090 119.909 119.950 -0.218 0.000 2.692 66 F HA 0.097 4.625 4.527 0.000 0.000 0.303 66 F C 0.739 176.320 175.800 -0.366 0.000 1.114 66 F CA -0.140 57.560 58.000 -0.501 0.000 1.361 66 F CB 0.021 38.347 39.000 -1.123 0.000 1.063 66 F HN -0.059 nan 8.300 nan 0.000 0.550 67 D N 0.032 120.376 120.400 -0.095 0.000 2.326 67 D HA 0.161 4.801 4.640 0.001 0.000 0.248 67 D C 0.103 176.369 176.300 -0.057 0.000 1.001 67 D CA -0.075 53.901 54.000 -0.040 0.000 0.961 67 D CB 1.947 42.724 40.800 -0.039 0.000 1.183 67 D HN -0.027 nan 8.370 nan 0.000 0.502 68 T N -1.041 113.503 114.554 -0.017 0.000 2.855 68 T HA 0.284 4.634 4.350 0.001 0.000 0.322 68 T C 0.436 175.112 174.700 -0.040 0.000 1.088 68 T CA -0.358 61.734 62.100 -0.013 0.000 1.104 68 T CB 1.422 70.296 68.868 0.011 0.000 0.996 68 T HN 0.262 nan 8.240 nan 0.000 0.549 69 S N 0.221 115.908 115.700 -0.021 0.000 3.629 69 S HA 0.524 4.994 4.470 0.001 0.000 0.319 69 S C -0.954 173.654 174.600 0.014 0.000 1.149 69 S CA -0.865 57.298 58.200 -0.062 0.000 1.099 69 S CB -0.431 62.688 63.200 -0.136 0.000 1.433 69 S HN 0.800 nan 8.310 nan 0.000 0.736 81 K N 1.633 122.025 120.400 -0.013 0.000 1.973 81 K HA -0.141 4.180 4.320 0.001 0.000 0.212 81 K C 1.710 178.286 176.600 -0.040 0.000 1.047 81 K CA 1.827 58.099 56.287 -0.026 0.000 0.937 81 K CB 0.116 32.587 32.500 -0.048 0.000 0.721 81 K HN -0.034 nan 8.250 nan 0.000 0.440 82 E N 1.189 121.358 120.200 -0.052 0.000 2.108 82 E HA -0.267 4.083 4.350 0.001 0.000 0.203 82 E C 1.539 178.122 176.600 -0.029 0.000 1.022 82 E CA 2.329 58.696 56.400 -0.055 0.000 0.823 82 E CB -0.550 29.123 29.700 -0.046 0.000 0.744 82 E HN 0.472 nan 8.360 nan 0.000 0.456 83 N N -0.826 117.867 118.700 -0.012 0.000 2.091 83 N HA -0.249 4.492 4.740 0.001 0.000 0.193 83 N C 1.656 177.172 175.510 0.011 0.000 1.021 83 N CA 1.176 54.228 53.050 0.004 0.000 0.862 83 N CB -0.264 38.231 38.487 0.014 0.000 1.018 83 N HN 0.340 nan 8.380 nan 0.000 0.429 84 A N 0.330 123.157 122.820 0.011 0.000 2.014 84 A HA 0.020 4.340 4.320 0.001 0.000 0.218 84 A C 1.920 179.508 177.584 0.007 0.000 1.163 84 A CA 0.817 52.868 52.037 0.022 0.000 0.652 84 A CB -0.104 18.917 19.000 0.034 0.000 0.808 84 A HN 0.213 nan 8.150 nan 0.000 0.449 85 L N -0.680 120.533 121.223 -0.017 0.000 2.556 85 L HA -0.002 4.338 4.340 0.001 0.000 0.226 85 L C 2.332 179.184 176.870 -0.030 0.000 1.089 85 L CA 0.708 55.529 54.840 -0.032 0.000 0.864 85 L CB -0.078 41.935 42.059 -0.077 0.000 1.067 85 L HN 0.512 nan 8.230 nan 0.000 0.477 86 K N -0.600 119.788 120.400 -0.020 0.000 2.063 86 K HA -0.186 4.134 4.320 0.001 0.000 0.208 86 K C 2.148 178.750 176.600 0.004 0.000 1.048 86 K CA 1.815 58.096 56.287 -0.010 0.000 0.928 86 K CB -0.509 31.988 32.500 -0.005 0.000 0.713 86 K HN 0.011 nan 8.250 nan 0.000 0.442 87 S N 0.697 116.402 115.700 0.009 0.000 2.368 87 S HA -0.113 4.357 4.470 0.001 0.000 0.224 87 S C 1.928 176.551 174.600 0.039 0.000 1.029 87 S CA 0.904 59.117 58.200 0.022 0.000 0.988 87 S CB -0.293 62.913 63.200 0.010 0.000 0.838 87 S HN 0.404 nan 8.310 nan 0.000 0.462 88 I N 1.853 122.436 120.570 0.021 0.000 2.394 88 I HA 0.001 4.171 4.170 0.001 0.000 0.251 88 I C 2.293 178.420 176.117 0.017 0.000 1.136 88 I CA 1.204 62.514 61.300 0.017 0.000 1.425 88 I CB -0.379 37.553 38.000 -0.114 0.000 1.079 88 I HN 0.157 nan 8.210 nan 0.000 0.425 89 R N 0.396 120.897 120.500 0.002 0.000 2.075 89 R HA -0.139 4.201 4.340 0.001 0.000 0.232 89 R C 2.172 178.497 176.300 0.042 0.000 1.126 89 R CA 1.411 57.518 56.100 0.012 0.000 0.963 89 R CB -1.231 29.066 30.300 -0.004 0.000 0.858 89 R HN 0.560 nan 8.270 nan 0.000 0.435 90 N N 1.201 119.927 118.700 0.042 0.000 2.223 90 N HA -0.124 4.617 4.740 0.001 0.000 0.185 90 N C 1.890 177.446 175.510 0.076 0.000 1.016 90 N CA 0.871 53.950 53.050 0.049 0.000 0.863 90 N CB 0.057 38.567 38.487 0.039 0.000 0.983 90 N HN 0.186 nan 8.380 nan 0.000 0.429 91 I N 1.107 121.744 120.570 0.111 0.000 2.142 91 I HA -0.256 3.914 4.170 0.001 0.000 0.240 91 I C 2.212 178.475 176.117 0.244 0.000 1.078 91 I CA 0.930 62.335 61.300 0.175 0.000 1.343 91 I CB -0.205 37.962 38.000 0.277 0.000 1.046 91 I HN 0.111 nan 8.210 nan 0.000 0.405 92 I N 0.277 120.993 120.570 0.243 0.000 2.264 92 I HA -0.258 3.912 4.170 0.001 0.000 0.248 92 I C 2.499 178.724 176.117 0.180 0.000 1.111 92 I CA 1.159 62.613 61.300 0.258 0.000 1.382 92 I CB -0.392 37.687 38.000 0.131 0.000 1.060 92 I HN 0.263 nan 8.210 nan 0.000 0.418 93 E N 1.151 121.418 120.200 0.111 0.000 2.051 93 E HA -0.116 4.235 4.350 0.001 0.000 0.189 93 E C 2.108 178.741 176.600 0.055 0.000 0.979 93 E CA 1.106 57.549 56.400 0.073 0.000 0.803 93 E CB -0.117 29.612 29.700 0.049 0.000 0.761 93 E HN 0.445 nan 8.360 nan 0.000 0.451 94 K N -0.329 120.098 120.400 0.044 0.000 2.366 94 K HA 0.047 4.367 4.320 0.001 0.000 0.198 94 K C 0.565 177.145 176.600 -0.034 0.000 1.044 94 K CA 0.203 56.495 56.287 0.009 0.000 0.973 94 K CB 0.228 32.733 32.500 0.008 0.000 0.767 94 K HN 0.063 nan 8.250 nan 0.000 0.475 95 C N 0.132 119.400 119.300 -0.053 0.000 2.391 95 C HA 0.367 4.827 4.460 0.001 0.000 0.339 95 C C 0.463 175.313 174.990 -0.232 0.000 1.205 95 C CA -1.705 57.171 59.018 -0.236 0.000 1.937 95 C CB 1.051 28.464 27.740 -0.545 0.000 2.341 95 C HN 0.430 nan 8.230 nan 0.000 0.516 96 C N 3.286 122.407 119.300 -0.299 0.000 2.273 96 C HA 0.710 5.170 4.460 0.001 0.000 0.328 96 C C -0.640 174.135 174.990 -0.358 0.000 1.275 96 C CA -0.448 58.461 59.018 -0.180 0.000 1.704 96 C CB -1.810 25.863 27.740 -0.112 0.000 2.326 96 C HN 0.746 nan 8.230 nan 0.000 0.517 97 F N 4.804 124.681 119.950 -0.121 0.000 2.420 97 F HA 0.528 5.056 4.527 0.000 0.000 0.342 97 F C 0.902 176.511 175.800 -0.318 0.000 1.113 97 F CA 0.148 57.980 58.000 -0.280 0.000 1.059 97 F CB 1.713 40.547 39.000 -0.276 0.000 1.128 97 F HN 0.717 nan 8.300 nan 0.000 0.475 98 S N 2.566 118.080 115.700 -0.311 0.000 2.566 98 S HA 0.805 5.275 4.470 0.001 0.000 0.298 98 S C -1.560 172.793 174.600 -0.412 0.000 1.083 98 S CA -0.713 57.356 58.200 -0.217 0.000 0.978 98 S CB 1.507 64.647 63.200 -0.100 0.000 1.073 98 S HN 0.450 nan 8.310 nan 0.000 0.491 99 Y N -0.093 120.247 120.300 0.067 0.000 2.492 99 Y HA 0.671 5.222 4.550 0.000 0.000 0.346 99 Y C -0.352 175.565 175.900 0.029 0.000 0.997 99 Y CA -1.114 57.022 58.100 0.060 0.000 1.025 99 Y CB 2.334 40.833 38.460 0.066 0.000 1.263 99 Y HN 0.799 nan 8.280 nan 0.000 0.454 100 V N -0.221 119.799 119.914 0.176 0.000 2.888 100 V HA 0.680 4.801 4.120 0.001 0.000 0.309 100 V C -0.947 175.200 176.094 0.088 0.000 1.114 100 V CA -1.302 61.051 62.300 0.089 0.000 0.940 100 V CB 1.998 33.832 31.823 0.019 0.000 1.021 100 V HN 0.873 nan 8.190 nan 0.000 0.426 101 R N 2.818 123.354 120.500 0.060 0.000 2.312 101 R HA 0.476 4.817 4.340 0.001 0.000 0.311 101 R C -0.278 176.046 176.300 0.039 0.000 1.004 101 R CA -0.432 55.702 56.100 0.057 0.000 0.902 101 R CB 1.496 31.826 30.300 0.049 0.000 1.073 101 R HN 0.990 nan 8.270 nan 0.000 0.457 102 Q N 4.025 123.854 119.800 0.049 0.000 2.295 102 Q HA 0.078 4.419 4.340 0.001 0.000 0.259 102 Q C 0.097 176.146 176.000 0.081 0.000 0.976 102 Q CA -0.107 55.726 55.803 0.050 0.000 0.923 102 Q CB 1.230 30.004 28.738 0.061 0.000 1.185 102 Q HN 0.666 nan 8.270 nan 0.000 0.410 103 K N 2.397 122.855 120.400 0.096 0.000 2.148 103 K HA -0.123 4.197 4.320 0.001 0.000 0.204 103 K C -0.072 176.586 176.600 0.097 0.000 1.050 103 K CA 1.161 57.503 56.287 0.091 0.000 0.942 103 K CB 0.236 32.785 32.500 0.082 0.000 0.724 103 K HN 0.593 nan 8.250 nan 0.000 0.446 104 Q N -0.547 119.326 119.800 0.122 0.000 2.389 104 Q HA 0.289 4.630 4.340 0.001 0.000 0.277 104 Q C -0.992 175.030 176.000 0.036 0.000 1.082 104 Q CA -0.526 55.317 55.803 0.068 0.000 0.810 104 Q CB 1.893 30.641 28.738 0.017 0.000 1.374 104 Q HN -0.097 nan 8.270 nan 0.000 0.422 105 M N 2.433 122.007 119.600 -0.044 0.000 2.821 105 M HA 0.133 4.613 4.480 0.001 0.000 0.305 105 M C -0.837 175.377 176.300 -0.143 0.000 1.466 105 M CA 0.603 55.791 55.300 -0.186 0.000 1.526 105 M CB -0.684 31.543 32.600 -0.621 0.000 1.321 105 M HN 0.638 nan 8.290 nan 0.000 0.492 106 K N 2.276 122.614 120.400 -0.103 0.000 2.514 106 K HA 0.463 4.784 4.320 0.001 0.000 0.207 106 K C 0.366 176.928 176.600 -0.064 0.000 1.035 106 K CA -0.009 56.169 56.287 -0.182 0.000 1.113 106 K CB 0.499 32.668 32.500 -0.551 0.000 0.846 106 K HN 0.896 nan 8.250 nan 0.000 0.491 107 G N 0.774 109.568 108.800 -0.011 0.000 2.515 107 G HA2 -0.193 3.768 3.960 0.001 0.000 0.686 107 G HA3 -0.193 3.768 3.960 0.001 0.000 0.686 107 G C -0.143 174.793 174.900 0.061 0.000 1.274 107 G CA -0.774 44.339 45.100 0.022 0.000 0.874 107 G HN 0.041 nan 8.290 nan 0.000 0.631 108 L N 1.584 122.833 121.223 0.042 0.000 2.042 108 L HA 0.178 4.518 4.340 0.001 0.000 0.210 108 L C 2.742 179.632 176.870 0.032 0.000 1.076 108 L CA 3.671 58.534 54.840 0.038 0.000 0.749 108 L CB -1.052 41.028 42.059 0.035 0.000 0.893 108 L HN 1.339 nan 8.230 nan 0.000 0.432 109 G N -1.627 107.194 108.800 0.036 0.000 2.418 109 G HA2 -0.339 3.621 3.960 0.001 0.000 0.217 109 G HA3 -0.339 3.621 3.960 0.001 0.000 0.217 109 G C 1.707 176.657 174.900 0.083 0.000 1.158 109 G CA 0.894 46.015 45.100 0.035 0.000 0.771 109 G HN 0.652 nan 8.290 nan 0.000 0.545 110 H N 1.082 120.160 119.070 0.014 0.000 2.387 110 H HA 0.000 4.557 4.556 0.001 0.000 0.299 110 H C 2.744 178.088 175.328 0.026 0.000 1.090 110 H CA 1.325 57.385 56.048 0.020 0.000 1.332 110 H CB -0.004 29.760 29.762 0.004 0.000 1.386 110 H HN 0.316 nan 8.280 nan 0.000 0.516 111 A N 1.397 124.232 122.820 0.024 0.000 1.858 111 A HA -0.130 4.190 4.320 0.001 0.000 0.216 111 A C 2.670 180.243 177.584 -0.018 0.000 1.190 111 A CA 1.498 53.527 52.037 -0.014 0.000 0.617 111 A CB -0.874 18.150 19.000 0.040 0.000 0.827 111 A HN 0.435 nan 8.150 nan 0.000 0.443 112 I N -0.161 120.430 120.570 0.035 0.000 2.264 112 I HA -0.216 3.954 4.170 0.001 0.000 0.248 112 I C 2.424 178.648 176.117 0.179 0.000 1.111 112 I CA 0.875 62.241 61.300 0.111 0.000 1.382 112 I CB -0.231 37.828 38.000 0.098 0.000 1.060 112 I HN 0.360 nan 8.210 nan 0.000 0.418 113 L N 0.511 121.789 121.223 0.092 0.000 2.141 113 L HA -0.161 4.179 4.340 0.001 0.000 0.209 113 L C 2.370 179.161 176.870 -0.132 0.000 1.094 113 L CA 1.958 56.841 54.840 0.073 0.000 0.763 113 L CB -0.895 41.179 42.059 0.026 0.000 0.908 113 L HN 0.257 nan 8.230 nan 0.000 0.437 114 T N -0.122 114.308 114.554 -0.206 0.000 2.821 114 T HA -0.092 4.258 4.350 0.001 0.000 0.267 114 T C 1.645 176.242 174.700 -0.171 0.000 1.046 114 T CA 1.115 63.085 62.100 -0.217 0.000 1.139 114 T CB -0.565 68.175 68.868 -0.213 0.000 0.871 114 T HN 0.573 nan 8.240 nan 0.000 0.454 115 G N 0.888 109.618 108.800 -0.117 0.000 2.586 115 G HA2 -0.190 3.771 3.960 0.001 0.000 0.215 115 G HA3 -0.190 3.771 3.960 0.001 0.000 0.215 115 G C 1.211 175.931 174.900 -0.299 0.000 1.128 115 G CA 0.714 45.739 45.100 -0.126 0.000 0.774 115 G HN 0.594 nan 8.290 nan 0.000 0.543 116 E N 0.444 120.332 120.200 -0.520 0.000 2.118 116 E HA -0.082 4.268 4.350 0.001 0.000 0.195 116 E C 2.686 178.957 176.600 -0.547 0.000 0.992 116 E CA 0.914 56.717 56.400 -0.995 0.000 0.804 116 E CB -0.226 28.777 29.700 -1.162 0.000 0.741 116 E HN 0.355 nan 8.360 nan 0.000 0.458 117 A N 0.496 123.113 122.820 -0.339 0.000 2.024 117 A HA -0.136 4.184 4.320 0.001 0.000 0.220 117 A C 1.998 179.473 177.584 -0.181 0.000 1.164 117 A CA 1.097 53.003 52.037 -0.217 0.000 0.643 117 A CB -0.341 18.573 19.000 -0.143 0.000 0.806 117 A HN 0.334 nan 8.150 nan 0.000 0.451 118 L N -1.152 119.954 121.223 -0.195 0.000 2.513 118 L HA 0.114 4.454 4.340 0.001 0.000 0.222 118 L C 1.754 178.519 176.870 -0.175 0.000 1.096 118 L CA -0.076 54.675 54.840 -0.149 0.000 0.857 118 L CB 0.021 42.013 42.059 -0.111 0.000 1.026 118 L HN 0.249 nan 8.230 nan 0.000 0.469 119 I N -0.583 119.830 120.570 -0.262 0.000 2.947 119 I HA 0.267 4.437 4.170 0.001 0.000 0.263 119 I C 1.467 177.482 176.117 -0.170 0.000 1.130 119 I CA 1.126 62.274 61.300 -0.253 0.000 1.448 119 I CB -1.113 36.614 38.000 -0.456 0.000 1.222 119 I HN 0.260 nan 8.210 nan 0.000 0.453 120 G N 1.838 110.503 108.800 -0.225 0.000 2.642 120 G HA2 -0.319 3.642 3.960 0.001 0.000 0.231 120 G HA3 -0.319 3.642 3.960 0.001 0.000 0.231 120 G C 0.183 175.078 174.900 -0.007 0.000 1.338 120 G CA 0.089 45.110 45.100 -0.131 0.000 0.883 120 G HN 0.444 nan 8.290 nan 0.000 0.570 121 N N 2.051 120.765 118.700 0.023 0.000 3.178 121 N HA 0.314 5.054 4.740 0.001 0.000 0.300 121 N C 0.103 175.674 175.510 0.101 0.000 1.242 121 N CA 0.726 53.827 53.050 0.085 0.000 1.192 121 N CB -0.431 38.088 38.487 0.053 0.000 1.463 121 N HN 0.654 nan 8.380 nan 0.000 0.539 122 E N 0.377 120.664 120.200 0.146 0.000 2.392 122 E HA 0.419 4.770 4.350 0.001 0.000 0.279 122 E C -3.151 173.582 176.600 0.222 0.000 0.964 122 E CA -2.160 54.325 56.400 0.141 0.000 0.777 122 E CB 1.757 31.512 29.700 0.092 0.000 1.249 122 E HN 0.029 nan 8.360 nan 0.000 0.449 123 P HA 0.176 nan 4.420 nan 0.000 0.272 123 P C -0.861 176.502 177.300 0.105 0.000 1.223 123 P CA -0.023 63.114 63.100 0.060 0.000 0.784 123 P CB 0.126 31.778 31.700 -0.080 0.000 0.923 124 F N -1.472 118.349 119.950 -0.216 0.000 2.686 124 F HA 0.786 5.313 4.527 0.000 0.000 0.311 124 F C -1.356 174.315 175.800 -0.215 0.000 1.128 124 F CA -1.589 56.298 58.000 -0.187 0.000 0.946 124 F CB 0.731 39.671 39.000 -0.100 0.000 1.336 124 F HN 0.400 nan 8.300 nan 0.000 0.457 125 A N 1.103 123.833 122.820 -0.151 0.000 2.282 125 A HA 0.855 5.175 4.320 0.001 0.000 0.319 125 A C -1.235 176.245 177.584 -0.174 0.000 1.121 125 A CA -0.797 51.099 52.037 -0.235 0.000 0.836 125 A CB 1.366 20.255 19.000 -0.186 0.000 1.146 125 A HN 0.899 nan 8.150 nan 0.000 0.494 126 V N 1.804 121.612 119.914 -0.177 0.000 2.686 126 V HA 0.452 4.572 4.120 0.001 0.000 0.306 126 V C -0.801 175.234 176.094 -0.098 0.000 1.065 126 V CA -0.126 62.108 62.300 -0.110 0.000 0.894 126 V CB 1.660 33.474 31.823 -0.015 0.000 1.004 126 V HN 0.742 nan 8.190 nan 0.000 0.424 127 I N 5.143 125.576 120.570 -0.227 0.000 2.478 127 I HA 0.417 4.587 4.170 0.001 0.000 0.287 127 I C -0.761 175.377 176.117 0.035 0.000 1.042 127 I CA -0.503 60.723 61.300 -0.125 0.000 1.067 127 I CB 2.045 39.933 38.000 -0.186 0.000 1.233 127 I HN 0.372 nan 8.210 nan 0.000 0.431 128 L N 6.011 127.285 121.223 0.085 0.000 2.295 128 L HA 0.355 4.695 4.340 0.001 0.000 0.288 128 L C 1.460 178.403 176.870 0.121 0.000 1.079 128 L CA -0.202 54.714 54.840 0.127 0.000 0.830 128 L CB 1.283 43.421 42.059 0.132 0.000 1.200 128 L HN 0.770 nan 8.230 nan 0.000 0.438 129 A N 2.450 125.375 122.820 0.175 0.000 2.076 129 A HA -0.203 4.118 4.320 0.001 0.000 0.220 129 A C 1.761 179.404 177.584 0.099 0.000 1.160 129 A CA 1.575 53.710 52.037 0.165 0.000 0.653 129 A CB -0.392 18.726 19.000 0.197 0.000 0.801 129 A HN 0.889 nan 8.150 nan 0.000 0.455 130 D N -0.082 120.370 120.400 0.086 0.000 2.371 130 D HA -0.059 4.581 4.640 0.001 0.000 0.221 130 D C -0.545 175.805 176.300 0.083 0.000 0.986 130 D CA 0.385 54.428 54.000 0.071 0.000 0.899 130 D CB -0.387 40.464 40.800 0.085 0.000 0.902 130 D HN 0.216 nan 8.370 nan 0.000 0.530 131 D N 0.849 121.286 120.400 0.061 0.000 2.456 131 D HA 0.168 4.809 4.640 0.001 0.000 0.219 131 D C -0.485 175.821 176.300 0.010 0.000 1.126 131 D CA -0.616 53.401 54.000 0.028 0.000 0.890 131 D CB 0.898 41.672 40.800 -0.043 0.000 1.025 131 D HN 0.108 nan 8.370 nan 0.000 0.511 132 L N 3.320 124.567 121.223 0.040 0.000 2.315 132 L HA 0.214 4.554 4.340 0.001 0.000 0.283 132 L C -0.882 176.008 176.870 0.034 0.000 1.089 132 L CA -0.275 54.562 54.840 -0.005 0.000 0.833 132 L CB 0.317 42.328 42.059 -0.080 0.000 1.170 132 L HN 0.318 nan 8.230 nan 0.000 0.442 133 C N 6.330 125.607 119.300 -0.038 0.000 2.281 133 C HA 0.578 5.039 4.460 0.001 0.000 0.323 133 C C -0.068 174.901 174.990 -0.034 0.000 1.270 133 C CA -0.896 58.083 59.018 -0.066 0.000 1.559 133 C CB 0.240 27.855 27.740 -0.207 0.000 2.239 133 C HN 0.741 nan 8.230 nan 0.000 0.488 134 I N 3.806 124.373 120.570 -0.006 0.000 2.433 134 I HA 0.530 4.701 4.170 0.001 0.000 0.292 134 I C 0.894 176.986 176.117 -0.043 0.000 1.001 134 I CA 0.525 61.774 61.300 -0.085 0.000 1.119 134 I CB 1.681 39.613 38.000 -0.114 0.000 1.289 134 I HN 0.724 nan 8.210 nan 0.000 0.438 135 S N 4.201 119.883 115.700 -0.030 0.000 2.684 135 S HA 0.053 4.523 4.470 0.001 0.000 0.268 135 S C 0.710 175.492 174.600 0.303 0.000 1.075 135 S CA 0.403 58.684 58.200 0.136 0.000 1.184 135 S CB -0.805 62.485 63.200 0.150 0.000 1.129 135 S HN 0.798 nan 8.310 nan 0.000 0.630 136 H N 0.868 120.033 119.070 0.159 0.000 4.208 136 H HA -0.067 4.490 4.556 0.001 0.000 0.249 136 H C 0.286 175.695 175.328 0.136 0.000 0.561 136 H CA 0.655 56.789 56.048 0.143 0.000 1.217 136 H CB -0.668 29.174 29.762 0.134 0.000 1.412 136 H HN 0.376 nan 8.280 nan 0.000 0.916 137 D N -0.971 119.609 120.400 0.300 0.000 1.927 137 D HA 0.045 4.686 4.640 0.001 0.000 0.390 137 D C -0.140 176.216 176.300 0.092 0.000 1.045 137 D CA 0.056 54.164 54.000 0.180 0.000 0.947 137 D CB 0.587 41.536 40.800 0.248 0.000 1.818 137 D HN 0.529 nan 8.370 nan 0.000 0.543 138 H N -0.200 118.945 119.070 0.125 0.000 2.676 138 H HA 0.589 5.146 4.556 0.001 0.000 0.352 138 H C -2.156 173.242 175.328 0.117 0.000 1.193 138 H CA -1.657 54.459 56.048 0.112 0.000 1.243 138 H CB 0.814 30.648 29.762 0.120 0.000 1.751 138 H HN -0.116 nan 8.280 nan 0.000 0.567 139 P HA 0.029 nan 4.420 nan 0.000 0.271 139 P C -0.404 176.996 177.300 0.166 0.000 1.233 139 P CA -0.400 62.797 63.100 0.161 0.000 0.789 139 P CB 0.446 32.224 31.700 0.129 0.000 0.951 140 S N -0.221 115.553 115.700 0.124 0.000 2.576 140 S HA 0.017 4.488 4.470 0.001 0.000 0.272 140 S C 1.368 176.022 174.600 0.090 0.000 1.352 140 S CA -0.495 57.765 58.200 0.100 0.000 1.021 140 S CB -0.138 63.110 63.200 0.081 0.000 0.887 140 S HN 0.188 nan 8.310 nan 0.000 0.542 141 V N 2.299 122.239 119.914 0.043 0.000 2.282 141 V HA -0.186 3.935 4.120 0.001 0.000 0.249 141 V C 2.440 178.551 176.094 0.028 0.000 1.057 141 V CA 2.073 64.383 62.300 0.018 0.000 1.032 141 V CB -1.015 30.672 31.823 -0.225 0.000 0.645 141 V HN 0.865 nan 8.190 nan 0.000 0.447 142 L N -0.231 120.983 121.223 -0.015 0.000 2.083 142 L HA -0.232 4.109 4.340 0.001 0.000 0.209 142 L C 2.646 179.516 176.870 -0.000 0.000 1.083 142 L CA 2.095 56.919 54.840 -0.026 0.000 0.752 142 L CB -0.434 41.602 42.059 -0.038 0.000 0.899 142 L HN 0.390 nan 8.230 nan 0.000 0.433 143 K N -0.353 120.063 120.400 0.028 0.000 2.097 143 K HA -0.233 4.087 4.320 0.001 0.000 0.206 143 K C 2.005 178.625 176.600 0.034 0.000 1.049 143 K CA 1.388 57.696 56.287 0.034 0.000 0.933 143 K CB 0.036 32.568 32.500 0.054 0.000 0.717 143 K HN 0.417 nan 8.250 nan 0.000 0.442 144 Q N -0.080 119.759 119.800 0.064 0.000 2.084 144 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 144 Q C 2.113 178.048 176.000 -0.109 0.000 0.978 144 Q CA 2.022 57.855 55.803 0.050 0.000 0.844 144 Q CB -0.056 28.826 28.738 0.240 0.000 0.898 144 Q HN 0.394 nan 8.270 nan 0.000 0.426 145 M N -0.768 118.788 119.600 -0.073 0.000 2.254 145 M HA -0.094 4.386 4.480 0.001 0.000 0.265 145 M C 2.096 178.367 176.300 -0.048 0.000 1.066 145 M CA 1.001 56.225 55.300 -0.128 0.000 1.123 145 M CB -0.071 32.504 32.600 -0.041 0.000 1.388 145 M HN 0.095 nan 8.290 nan 0.000 0.425 146 T N 0.225 114.768 114.554 -0.018 0.000 2.821 146 T HA -0.072 4.279 4.350 0.001 0.000 0.267 146 T C 1.999 176.739 174.700 0.067 0.000 1.046 146 T CA 1.590 63.705 62.100 0.025 0.000 1.139 146 T CB -0.011 68.860 68.868 0.005 0.000 0.871 146 T HN 0.338 nan 8.240 nan 0.000 0.454 147 S N 1.048 116.758 115.700 0.017 0.000 2.368 147 S HA 0.122 4.593 4.470 0.001 0.000 0.224 147 S C 1.961 176.562 174.600 0.001 0.000 1.029 147 S CA 0.548 58.753 58.200 0.009 0.000 0.988 147 S CB -0.348 62.848 63.200 -0.006 0.000 0.838 147 S HN 0.346 nan 8.310 nan 0.000 0.462 148 L N 0.053 121.253 121.223 -0.039 0.000 2.046 148 L HA -0.151 4.189 4.340 0.001 0.000 0.208 148 L C 2.321 179.256 176.870 0.108 0.000 1.077 148 L CA 1.599 56.434 54.840 -0.009 0.000 0.747 148 L CB -0.416 41.529 42.059 -0.190 0.000 0.896 148 L HN 0.384 nan 8.230 nan 0.000 0.432 149 Y N 0.675 120.963 120.300 -0.019 0.000 2.207 149 Y HA -0.345 4.205 4.550 0.000 0.000 0.287 149 Y C 2.650 178.556 175.900 0.010 0.000 1.156 149 Y CA 1.914 60.016 58.100 0.004 0.000 1.182 149 Y CB -0.182 38.258 38.460 -0.033 0.000 0.979 149 Y HN 0.195 nan 8.280 nan 0.000 0.521 150 Q N 0.781 120.560 119.800 -0.036 0.000 2.170 150 Q HA -0.196 4.145 4.340 0.001 0.000 0.203 150 Q C 2.248 178.132 176.000 -0.194 0.000 0.976 150 Q CA 2.046 57.778 55.803 -0.118 0.000 0.858 150 Q CB -0.226 28.496 28.738 -0.026 0.000 0.907 150 Q HN 0.567 nan 8.270 nan 0.000 0.433 151 K N -1.696 118.602 120.400 -0.169 0.000 2.067 151 K HA -0.084 4.236 4.320 0.001 0.000 0.203 151 K C 1.458 177.833 176.600 -0.374 0.000 1.048 151 K CA 0.898 57.023 56.287 -0.271 0.000 0.954 151 K CB -0.088 32.230 32.500 -0.302 0.000 0.737 151 K HN 0.204 nan 8.250 nan 0.000 0.444 152 Y N 1.064 121.228 120.300 -0.227 0.000 2.365 152 Y HA 0.070 4.620 4.550 0.001 0.000 0.293 152 Y C 0.372 176.098 175.900 -0.289 0.000 1.119 152 Y CA 0.390 58.364 58.100 -0.211 0.000 1.203 152 Y CB 0.430 38.804 38.460 -0.143 0.000 1.026 152 Y HN 0.092 nan 8.280 nan 0.000 0.549 153 Q N -0.410 119.120 119.800 -0.450 0.000 2.457 153 Q HA -0.223 4.117 4.340 0.001 0.000 0.283 153 Q C -0.243 175.663 176.000 -0.157 0.000 1.234 153 Q CA 1.086 56.500 55.803 -0.649 0.000 0.877 153 Q CB -2.339 26.182 28.738 -0.361 0.000 1.250 153 Q HN 0.596 nan 8.270 nan 0.000 0.481 154 C N -4.588 114.740 119.300 0.045 0.000 3.285 154 C HA 0.764 5.224 4.460 0.001 0.000 0.320 154 C C 0.855 175.962 174.990 0.196 0.000 1.411 154 C CA -0.876 58.224 59.018 0.137 0.000 1.429 154 C CB 1.826 29.606 27.740 0.067 0.000 1.812 154 C HN 0.298 nan 8.230 nan 0.000 0.454 155 S N 0.461 116.207 115.700 0.077 0.000 2.558 155 S HA 0.438 4.909 4.470 0.001 0.000 0.288 155 S C -0.293 174.316 174.600 0.015 0.000 1.318 155 S CA 0.143 58.346 58.200 0.006 0.000 1.056 155 S CB -0.279 62.894 63.200 -0.046 0.000 0.853 155 S HN 0.552 nan 8.310 nan 0.000 0.505 156 I N 2.889 123.459 120.570 0.001 0.000 2.466 156 I HA 0.403 4.573 4.170 0.001 0.000 0.289 156 I C -0.527 175.604 176.117 0.023 0.000 1.026 156 I CA -0.943 60.359 61.300 0.002 0.000 1.078 156 I CB 1.886 39.884 38.000 -0.003 0.000 1.249 156 I HN 0.374 nan 8.210 nan 0.000 0.429 157 V N 3.130 123.062 119.914 0.030 0.000 2.487 157 V HA 0.855 4.975 4.120 0.001 0.000 0.298 157 V C 0.216 176.293 176.094 -0.028 0.000 1.028 157 V CA -0.531 61.763 62.300 -0.010 0.000 0.860 157 V CB 1.374 33.236 31.823 0.066 0.000 0.991 157 V HN 0.795 nan 8.190 nan 0.000 0.427 158 A N 6.758 129.504 122.820 -0.124 0.000 2.440 158 A HA 0.795 5.115 4.320 0.001 0.000 0.251 158 A C 0.034 177.613 177.584 -0.008 0.000 1.089 158 A CA -0.094 51.939 52.037 -0.006 0.000 0.779 158 A CB -0.071 18.855 19.000 -0.124 0.000 1.022 158 A HN 1.766 nan 8.150 nan 0.000 0.492 159 I N -1.490 119.128 120.570 0.079 0.000 2.969 159 I HA 0.839 5.009 4.170 0.001 0.000 0.307 159 I C -0.710 175.358 176.117 -0.082 0.000 1.149 159 I CA -0.798 60.497 61.300 -0.008 0.000 1.008 159 I CB 2.310 40.269 38.000 -0.068 0.000 1.232 159 I HN 0.687 nan 8.210 nan 0.000 0.435 160 E N 2.359 122.483 120.200 -0.127 0.000 2.331 160 E HA 0.287 4.638 4.350 0.001 0.000 0.275 160 E C -1.541 174.953 176.600 -0.176 0.000 0.895 160 E CA -0.680 55.574 56.400 -0.244 0.000 0.753 160 E CB 2.573 32.175 29.700 -0.163 0.000 1.216 160 E HN 0.754 nan 8.360 nan 0.000 0.434 161 E N 2.313 122.405 120.200 -0.180 0.000 2.338 161 E HA 0.323 4.673 4.350 0.001 0.000 0.272 161 E C -0.637 175.911 176.600 -0.085 0.000 1.029 161 E CA -0.468 55.862 56.400 -0.116 0.000 0.872 161 E CB 1.029 30.666 29.700 -0.106 0.000 1.015 161 E HN 0.342 nan 8.360 nan 0.000 0.417 162 V N 0.344 120.233 119.914 -0.043 0.000 3.160 162 V HA 0.847 4.967 4.120 0.001 0.000 0.310 162 V C -0.384 175.715 176.094 0.009 0.000 1.181 162 V CA -0.890 61.409 62.300 -0.003 0.000 1.047 162 V CB 1.225 33.081 31.823 0.056 0.000 1.068 162 V HN 0.773 nan 8.190 nan 0.000 0.441 163 A N 0.568 123.402 122.820 0.023 0.000 2.371 163 A HA 0.605 4.925 4.320 0.001 0.000 0.257 163 A C 0.955 178.553 177.584 0.023 0.000 1.089 163 A CA -0.415 51.631 52.037 0.015 0.000 0.794 163 A CB 0.176 19.185 19.000 0.016 0.000 1.029 163 A HN 1.111 nan 8.150 nan 0.000 0.488 164 L N 0.535 121.765 121.223 0.011 0.000 2.187 164 L HA -0.186 4.154 4.340 0.001 0.000 0.213 164 L C 2.346 179.222 176.870 0.010 0.000 1.100 164 L CA 1.694 56.540 54.840 0.010 0.000 0.765 164 L CB -0.245 41.816 42.059 0.002 0.000 0.904 164 L HN 0.957 nan 8.230 nan 0.000 0.437 165 E N -0.369 119.836 120.200 0.009 0.000 2.409 165 E HA -0.185 4.165 4.350 0.001 0.000 0.198 165 E C 1.542 178.143 176.600 0.002 0.000 1.024 165 E CA 0.594 56.996 56.400 0.004 0.000 0.861 165 E CB 0.316 30.019 29.700 0.005 0.000 0.788 165 E HN 0.442 nan 8.360 nan 0.000 0.521 166 E N -0.587 119.627 120.200 0.023 0.000 2.389 166 E HA -0.025 4.325 4.350 0.001 0.000 0.199 166 E C 2.097 178.703 176.600 0.010 0.000 0.978 166 E CA 0.115 56.534 56.400 0.032 0.000 0.912 166 E CB 0.219 29.997 29.700 0.131 0.000 0.907 166 E HN 0.099 nan 8.360 nan 0.000 0.494 167 V N 2.497 122.437 119.914 0.043 0.000 2.317 167 V HA -0.299 3.821 4.120 0.001 0.000 0.251 167 V C 2.519 178.604 176.094 -0.016 0.000 1.065 167 V CA 2.334 64.666 62.300 0.052 0.000 1.049 167 V CB -0.912 30.933 31.823 0.036 0.000 0.651 167 V HN 0.352 nan 8.190 nan 0.000 0.450 168 S N -0.449 115.216 115.700 -0.058 0.000 2.537 168 S HA -0.160 4.310 4.470 0.001 0.000 0.240 168 S C 1.581 176.092 174.600 -0.147 0.000 0.981 168 S CA 1.230 59.385 58.200 -0.075 0.000 0.948 168 S CB -0.423 62.741 63.200 -0.060 0.000 0.759 168 S HN 0.732 nan 8.310 nan 0.000 0.531 169 K N -0.544 119.667 120.400 -0.315 0.000 2.361 169 K HA 0.267 4.588 4.320 0.001 0.000 0.194 169 K C -0.408 175.850 176.600 -0.569 0.000 1.032 169 K CA 0.222 56.187 56.287 -0.537 0.000 1.048 169 K CB 0.232 32.201 32.500 -0.885 0.000 0.842 169 K HN 0.518 nan 8.250 nan 0.000 0.526 170 Y N -0.505 119.807 120.300 0.020 0.000 2.665 170 Y HA 0.469 5.019 4.550 0.001 0.000 0.336 170 Y C 0.740 176.652 175.900 0.020 0.000 1.085 170 Y CA -1.774 56.340 58.100 0.023 0.000 1.096 170 Y CB 1.104 39.574 38.460 0.017 0.000 1.301 170 Y HN -0.153 nan 8.280 nan 0.000 0.493 171 G N 0.457 109.395 108.800 0.230 0.000 2.415 171 G HA2 0.491 4.451 3.960 0.001 0.000 0.269 171 G HA3 0.491 4.451 3.960 0.001 0.000 0.269 171 G C -1.343 173.616 174.900 0.099 0.000 1.209 171 G CA -0.272 44.905 45.100 0.129 0.000 0.835 171 G HN 0.341 nan 8.290 nan 0.000 0.534 172 V N 3.413 123.363 119.914 0.059 0.000 2.709 172 V HA 0.498 4.619 4.120 0.001 0.000 0.308 172 V C 0.438 176.534 176.094 0.003 0.000 1.062 172 V CA -0.718 61.598 62.300 0.026 0.000 0.901 172 V CB 1.389 33.227 31.823 0.025 0.000 1.003 172 V HN 0.858 nan 8.190 nan 0.000 0.425 173 I N 1.574 122.127 120.570 -0.028 0.000 3.501 173 I HA 0.803 4.974 4.170 0.001 0.000 0.297 173 I C -0.176 175.908 176.117 -0.055 0.000 1.199 173 I CA -1.076 60.202 61.300 -0.037 0.000 0.987 173 I CB 1.589 39.557 38.000 -0.054 0.000 1.365 173 I HN 0.644 nan 8.210 nan 0.000 0.574 174 R N 0.866 121.340 120.500 -0.044 0.000 2.518 174 R HA 0.635 4.975 4.340 0.001 0.000 0.296 174 R C -1.107 175.182 176.300 -0.019 0.000 1.080 174 R CA -0.332 55.747 56.100 -0.036 0.000 0.922 174 R CB 1.585 31.881 30.300 -0.007 0.000 1.184 174 R HN 1.089 nan 8.270 nan 0.000 0.445 175 G N 1.686 110.466 108.800 -0.032 0.000 2.658 175 G HA2 0.332 4.292 3.960 0.001 0.000 0.292 175 G HA3 0.332 4.292 3.960 0.001 0.000 0.292 175 G C -1.582 173.464 174.900 0.243 0.000 1.320 175 G CA -0.550 44.600 45.100 0.084 0.000 0.933 175 G HN 0.517 nan 8.290 nan 0.000 0.476 176 E N 0.203 120.585 120.200 0.302 0.000 2.165 176 E HA 0.264 4.614 4.350 0.001 0.000 0.266 176 E C -1.041 175.739 176.600 0.300 0.000 0.889 176 E CA -0.965 55.610 56.400 0.292 0.000 0.756 176 E CB 1.439 31.236 29.700 0.161 0.000 1.131 176 E HN 0.478 nan 8.360 nan 0.000 0.411 177 W N 5.740 127.086 121.300 0.076 0.000 2.314 177 W HA -0.062 4.598 4.660 0.000 0.000 0.339 177 W C -0.332 176.093 176.519 -0.156 0.000 1.293 177 W CA 0.159 57.335 57.345 -0.283 0.000 1.288 177 W CB 0.495 29.817 29.460 -0.229 0.000 1.186 177 W HN 0.650 nan 8.180 nan 0.000 0.566 178 L N 3.206 123.988 121.223 -0.735 0.000 2.614 178 L HA 0.280 4.620 4.340 0.001 0.000 0.185 178 L C 0.580 176.840 176.870 -1.017 0.000 1.098 178 L CA 1.219 55.737 54.840 -0.537 0.000 0.852 178 L CB -1.094 40.761 42.059 -0.339 0.000 1.213 178 L HN 0.591 nan 8.230 nan 0.000 0.491 179 E N -1.141 118.170 120.200 -1.481 0.000 2.446 179 E HA 0.290 4.640 4.350 0.001 0.000 0.269 179 E C -0.973 174.821 176.600 -1.343 0.000 0.977 179 E CA -0.881 54.719 56.400 -1.334 0.000 0.854 179 E CB 1.133 30.570 29.700 -0.438 0.000 1.545 179 E HN -0.112 nan 8.360 nan 0.000 0.448 180 E N 0.106 120.127 120.200 -0.299 0.000 2.614 180 E HA 0.172 4.522 4.350 0.001 0.000 0.245 180 E C 0.679 177.271 176.600 -0.012 0.000 1.039 180 E CA 1.865 58.351 56.400 0.143 0.000 0.948 180 E CB -0.474 29.346 29.700 0.200 0.000 0.937 180 E HN 0.830 nan 8.360 nan 0.000 0.498 181 G N 2.949 111.759 108.800 0.018 0.000 2.160 181 G HA2 -0.227 3.734 3.960 0.001 0.000 0.251 181 G HA3 -0.227 3.734 3.960 0.001 0.000 0.251 181 G C -0.192 174.670 174.900 -0.062 0.000 1.008 181 G CA 0.207 45.306 45.100 -0.001 0.000 0.724 181 G HN 0.524 nan 8.290 nan 0.000 0.514 182 V N 0.217 119.872 119.914 -0.431 0.000 2.483 182 V HA 0.678 4.798 4.120 0.001 0.000 0.297 182 V C -0.602 175.129 176.094 -0.604 0.000 1.027 182 V CA -1.055 61.026 62.300 -0.364 0.000 0.855 182 V CB 1.449 33.050 31.823 -0.371 0.000 0.995 182 V HN 0.264 nan 8.190 nan 0.000 0.424 183 Y N 1.708 121.906 120.300 -0.171 0.000 2.446 183 Y HA 0.486 5.036 4.550 0.001 0.000 0.345 183 Y C 0.294 176.129 175.900 -0.107 0.000 0.984 183 Y CA -0.840 57.195 58.100 -0.108 0.000 1.058 183 Y CB 1.884 40.330 38.460 -0.024 0.000 1.220 183 Y HN 0.650 nan 8.280 nan 0.000 0.455 184 E N 3.627 123.877 120.200 0.084 0.000 2.130 184 E HA 0.333 4.684 4.350 0.001 0.000 0.284 184 E C -0.951 175.693 176.600 0.074 0.000 1.018 184 E CA -0.387 56.034 56.400 0.034 0.000 0.817 184 E CB 0.494 30.210 29.700 0.027 0.000 1.078 184 E HN 0.586 nan 8.360 nan 0.000 0.396 185 I N 5.876 126.473 120.570 0.046 0.000 2.587 185 I HA -0.060 4.111 4.170 0.001 0.000 0.284 185 I C 1.148 177.285 176.117 0.033 0.000 1.134 185 I CA -0.105 61.217 61.300 0.037 0.000 1.410 185 I CB 0.531 38.545 38.000 0.023 0.000 1.392 185 I HN 0.489 nan 8.210 nan 0.000 0.545 186 K N 3.356 123.776 120.400 0.033 0.000 2.276 186 K HA 0.220 4.540 4.320 0.001 0.000 0.198 186 K C 0.180 176.792 176.600 0.020 0.000 1.052 186 K CA 0.574 56.878 56.287 0.030 0.000 0.984 186 K CB 0.099 32.621 32.500 0.036 0.000 0.836 186 K HN 0.571 nan 8.250 nan 0.000 0.490 187 D N -0.844 119.565 120.400 0.015 0.000 2.648 187 D HA 0.417 5.057 4.640 0.001 0.000 0.244 187 D C -1.302 175.004 176.300 0.009 0.000 1.244 187 D CA -0.367 53.640 54.000 0.012 0.000 0.772 187 D CB 1.510 42.316 40.800 0.011 0.000 1.379 187 D HN -0.177 nan 8.370 nan 0.000 0.428 188 M N 0.893 120.500 119.600 0.013 0.000 2.470 188 M HA 0.539 5.020 4.480 0.001 0.000 0.285 188 M C -1.078 175.234 176.300 0.019 0.000 1.213 188 M CA -1.156 54.154 55.300 0.017 0.000 0.901 188 M CB 2.701 35.317 32.600 0.026 0.000 1.718 188 M HN 0.219 nan 8.290 nan 0.000 0.469 189 V N -0.847 119.081 119.914 0.024 0.000 2.733 189 V HA 0.638 4.758 4.120 0.001 0.000 0.306 189 V C -1.152 174.963 176.094 0.035 0.000 1.084 189 V CA -0.679 61.635 62.300 0.024 0.000 0.905 189 V CB 1.775 33.609 31.823 0.017 0.000 1.010 189 V HN 0.882 nan 8.190 nan 0.000 0.424 190 E N 3.677 123.899 120.200 0.036 0.000 2.223 190 E HA 0.409 4.759 4.350 0.001 0.000 0.282 190 E C 0.044 176.664 176.600 0.033 0.000 1.046 190 E CA 0.031 56.458 56.400 0.046 0.000 0.857 190 E CB 0.591 30.316 29.700 0.043 0.000 1.055 190 E HN 0.698 nan 8.360 nan 0.000 0.409 191 K N 3.650 124.072 120.400 0.038 0.000 3.689 191 K HA -0.150 4.170 4.320 0.001 0.000 0.276 191 K C -2.290 174.310 176.600 0.001 0.000 0.932 191 K CA 0.590 56.882 56.287 0.009 0.000 0.758 191 K CB -1.306 31.190 32.500 -0.007 0.000 1.500 191 K HN 0.536 nan 8.250 nan 0.000 0.448 192 P HA 0.055 nan 4.420 nan 0.000 0.278 192 P C -0.457 176.840 177.300 -0.005 0.000 1.258 192 P CA -0.373 62.729 63.100 0.003 0.000 0.811 192 P CB 0.647 32.352 31.700 0.008 0.000 1.063 193 N N -0.014 118.683 118.700 -0.005 0.000 2.482 193 N HA -0.025 4.716 4.740 0.001 0.000 0.260 193 N C 1.685 177.192 175.510 -0.006 0.000 1.236 193 N CA -0.230 52.815 53.050 -0.009 0.000 0.938 193 N CB 0.429 38.912 38.487 -0.007 0.000 1.128 193 N HN 0.473 nan 8.380 nan 0.000 0.448 194 Q N 0.668 120.464 119.800 -0.007 0.000 2.234 194 Q HA -0.217 4.124 4.340 0.001 0.000 0.206 194 Q C 1.148 177.146 176.000 -0.003 0.000 0.980 194 Q CA 1.151 56.952 55.803 -0.004 0.000 0.869 194 Q CB 0.046 28.782 28.738 -0.004 0.000 0.912 194 Q HN 0.553 nan 8.270 nan 0.000 0.436 195 E N 1.346 121.544 120.200 -0.004 0.000 2.150 195 E HA -0.156 4.194 4.350 0.001 0.000 0.193 195 E C 0.868 177.467 176.600 -0.002 0.000 0.985 195 E CA 1.070 57.468 56.400 -0.003 0.000 0.814 195 E CB 0.030 29.728 29.700 -0.003 0.000 0.752 195 E HN 0.511 nan 8.360 nan 0.000 0.466 196 D N -0.299 120.101 120.400 -0.002 0.000 2.360 196 D HA 0.076 4.717 4.640 0.001 0.000 0.210 196 D C 0.162 176.462 176.300 0.000 0.000 1.047 196 D CA 0.130 54.130 54.000 -0.000 0.000 0.854 196 D CB 0.153 40.954 40.800 0.000 0.000 0.936 196 D HN 0.022 nan 8.370 nan 0.000 0.514 197 A N 2.965 125.785 122.820 0.000 0.000 2.522 197 A HA 0.169 4.489 4.320 0.001 0.000 0.256 197 A C -0.949 176.633 177.584 -0.004 0.000 1.086 197 A CA -0.760 51.278 52.037 0.001 0.000 0.763 197 A CB 0.361 19.363 19.000 0.004 0.000 1.024 197 A HN -0.038 nan 8.150 nan 0.000 0.502 198 P HA -0.044 nan 4.420 nan 0.000 0.236 198 P C 0.212 177.498 177.300 -0.023 0.000 1.172 198 P CA 1.456 64.549 63.100 -0.011 0.000 0.759 198 P CB -0.158 31.536 31.700 -0.010 0.000 0.843 199 S N -0.790 114.894 115.700 -0.027 0.000 2.655 199 S HA 0.143 4.613 4.470 0.001 0.000 0.263 199 S C -0.353 174.224 174.600 -0.038 0.000 1.091 199 S CA -0.475 57.699 58.200 -0.043 0.000 0.865 199 S CB -0.458 62.694 63.200 -0.081 0.000 1.146 199 S HN 0.050 nan 8.310 nan 0.000 0.482 200 N N -0.049 118.620 118.700 -0.050 0.000 2.238 200 N HA 0.275 5.016 4.740 0.001 0.000 0.222 200 N C -0.758 174.716 175.510 -0.059 0.000 1.133 200 N CA -0.261 52.766 53.050 -0.037 0.000 0.854 200 N CB -0.102 38.366 38.487 -0.032 0.000 1.041 200 N HN 0.399 nan 8.380 nan 0.000 0.510 201 L N 1.637 122.804 121.223 -0.094 0.000 2.282 201 L HA 0.562 4.902 4.340 0.001 0.000 0.287 201 L C 0.112 176.933 176.870 -0.082 0.000 1.075 201 L CA -1.127 53.637 54.840 -0.128 0.000 0.839 201 L CB 0.002 41.922 42.059 -0.232 0.000 1.219 201 L HN 0.239 nan 8.230 nan 0.000 0.434 202 A N 4.056 126.836 122.820 -0.067 0.000 2.301 202 A HA 0.659 4.979 4.320 0.001 0.000 0.312 202 A C -0.074 177.454 177.584 -0.093 0.000 1.182 202 A CA -0.529 51.482 52.037 -0.043 0.000 0.826 202 A CB 0.760 19.744 19.000 -0.025 0.000 1.134 202 A HN 0.343 nan 8.150 nan 0.000 0.501 203 V N 3.043 122.924 119.914 -0.056 0.000 2.715 203 V HA 0.300 4.420 4.120 0.001 0.000 0.299 203 V C 0.404 176.393 176.094 -0.175 0.000 1.054 203 V CA 0.470 62.720 62.300 -0.083 0.000 1.077 203 V CB 0.588 32.412 31.823 0.001 0.000 0.972 203 V HN 0.783 nan 8.190 nan 0.000 0.484 204 I N 0.651 121.085 120.570 -0.227 0.000 3.002 204 I HA 0.792 4.962 4.170 0.001 0.000 0.310 204 I C 0.893 176.787 176.117 -0.372 0.000 1.087 204 I CA -0.948 60.190 61.300 -0.269 0.000 1.017 204 I CB 1.998 39.855 38.000 -0.239 0.000 1.226 204 I HN 0.591 nan 8.210 nan 0.000 0.443 205 G N 3.434 112.083 108.800 -0.252 0.000 2.894 205 G HA2 0.209 4.169 3.960 0.001 0.000 0.265 205 G HA3 0.209 4.169 3.960 0.001 0.000 0.265 205 G C -0.016 174.700 174.900 -0.307 0.000 0.735 205 G CA -0.223 44.755 45.100 -0.203 0.000 2.064 205 G HN 0.433 nan 8.290 nan 0.000 0.590 206 R N 0.237 120.346 120.500 -0.651 0.000 2.518 206 R HA 0.342 4.682 4.340 0.001 0.000 0.287 206 R C -1.693 174.245 176.300 -0.603 0.000 1.135 206 R CA -0.719 55.107 56.100 -0.458 0.000 0.967 206 R CB 1.411 31.495 30.300 -0.360 0.000 1.212 206 R HN 0.307 nan 8.270 nan 0.000 0.422 207 Y N 1.989 122.190 120.300 -0.164 0.000 2.588 207 Y HA 0.588 5.138 4.550 0.000 0.000 0.343 207 Y C 0.045 175.776 175.900 -0.281 0.000 1.065 207 Y CA -1.233 56.751 58.100 -0.194 0.000 1.038 207 Y CB 1.776 40.108 38.460 -0.213 0.000 1.297 207 Y HN 0.211 nan 8.280 nan 0.000 0.467 208 I N 3.621 124.116 120.570 -0.125 0.000 2.447 208 I HA 0.429 4.599 4.170 0.001 0.000 0.287 208 I C -1.037 174.849 176.117 -0.385 0.000 1.023 208 I CA -0.813 60.291 61.300 -0.327 0.000 1.083 208 I CB 1.332 39.155 38.000 -0.296 0.000 1.245 208 I HN 0.498 nan 8.210 nan 0.000 0.434 209 L N 5.286 126.096 121.223 -0.688 0.000 2.365 209 L HA 0.523 4.864 4.340 0.001 0.000 0.273 209 L C 0.475 177.046 176.870 -0.499 0.000 1.000 209 L CA -0.747 53.708 54.840 -0.641 0.000 0.819 209 L CB 2.341 43.849 42.059 -0.919 0.000 1.284 209 L HN 0.605 nan 8.230 nan 0.000 0.418 210 T N -1.583 112.842 114.554 -0.214 0.000 2.897 210 T HA 0.223 4.573 4.350 0.001 0.000 0.294 210 T C -1.670 173.000 174.700 -0.049 0.000 1.004 210 T CA -1.680 60.388 62.100 -0.053 0.000 1.106 210 T CB 1.117 70.003 68.868 0.030 0.000 0.949 210 T HN 0.463 nan 8.240 nan 0.000 0.520 211 P HA -0.105 nan 4.420 nan 0.000 0.229 211 P C 0.855 178.198 177.300 0.071 0.000 1.150 211 P CA 0.783 63.941 63.100 0.097 0.000 0.765 211 P CB 0.023 31.875 31.700 0.252 0.000 0.783 212 D N -0.390 120.031 120.400 0.035 0.000 2.350 212 D HA -0.124 4.516 4.640 0.001 0.000 0.216 212 D C 1.783 178.085 176.300 0.003 0.000 0.968 212 D CA 0.164 54.189 54.000 0.042 0.000 0.894 212 D CB -0.800 40.017 40.800 0.029 0.000 0.909 212 D HN 0.166 nan 8.370 nan 0.000 0.520 213 I N -0.029 120.481 120.570 -0.100 0.000 2.493 213 I HA -0.150 4.020 4.170 0.001 0.000 0.254 213 I C 1.837 177.900 176.117 -0.090 0.000 1.160 213 I CA 0.840 62.048 61.300 -0.153 0.000 1.445 213 I CB -0.268 37.562 38.000 -0.284 0.000 1.086 213 I HN -0.149 nan 8.210 nan 0.000 0.433 214 F N 0.357 120.343 119.950 0.059 0.000 2.146 214 F HA -0.198 4.329 4.527 0.000 0.000 0.298 214 F C 2.549 178.356 175.800 0.011 0.000 1.096 214 F CA 1.456 59.471 58.000 0.024 0.000 1.275 214 F CB -0.464 38.535 39.000 -0.003 0.000 1.008 214 F HN 0.094 nan 8.300 nan 0.000 0.480 215 E N 1.007 121.331 120.200 0.208 0.000 2.110 215 E HA -0.195 4.155 4.350 0.001 0.000 0.193 215 E C 2.136 178.785 176.600 0.082 0.000 0.988 215 E CA 1.154 57.624 56.400 0.116 0.000 0.804 215 E CB -0.166 29.587 29.700 0.087 0.000 0.745 215 E HN 0.436 nan 8.360 nan 0.000 0.458 216 I N 0.515 121.125 120.570 0.066 0.000 2.315 216 I HA -0.234 3.936 4.170 0.001 0.000 0.248 216 I C 2.060 178.206 176.117 0.047 0.000 1.117 216 I CA 0.323 61.647 61.300 0.040 0.000 1.404 216 I CB -0.146 37.862 38.000 0.013 0.000 1.071 216 I HN 0.252 nan 8.210 nan 0.000 0.419 217 L N 0.788 122.050 121.223 0.066 0.000 2.046 217 L HA -0.177 4.164 4.340 0.001 0.000 0.208 217 L C 2.897 179.816 176.870 0.081 0.000 1.077 217 L CA 2.280 57.164 54.840 0.075 0.000 0.747 217 L CB -1.508 40.616 42.059 0.109 0.000 0.896 217 L HN 0.366 nan 8.230 nan 0.000 0.432 218 S N -1.151 114.602 115.700 0.087 0.000 2.465 218 S HA -0.141 4.330 4.470 0.001 0.000 0.241 218 S C 1.329 175.963 174.600 0.056 0.000 1.000 218 S CA 1.007 59.250 58.200 0.072 0.000 0.964 218 S CB -0.164 63.073 63.200 0.061 0.000 0.763 218 S HN 0.416 nan 8.310 nan 0.000 0.512 219 E N 0.947 121.177 120.200 0.049 0.000 2.603 219 E HA 0.214 4.564 4.350 0.001 0.000 0.211 219 E C -0.596 176.024 176.600 0.033 0.000 0.995 219 E CA 0.050 56.472 56.400 0.037 0.000 0.990 219 E CB 0.855 30.574 29.700 0.031 0.000 1.036 219 E HN 0.411 nan 8.360 nan 0.000 0.475 220 T N 1.762 116.340 114.554 0.039 0.000 2.727 220 T HA 0.263 4.613 4.350 0.001 0.000 0.298 220 T C 0.357 175.075 174.700 0.031 0.000 0.942 220 T CA -0.385 61.734 62.100 0.032 0.000 0.997 220 T CB 1.033 69.921 68.868 0.032 0.000 0.917 220 T HN -0.223 nan 8.240 nan 0.000 0.487 221 K N 3.660 124.072 120.400 0.021 0.000 2.180 221 K HA 0.366 4.686 4.320 0.001 0.000 0.251 221 K C -2.328 174.279 176.600 0.011 0.000 1.014 221 K CA -1.668 54.627 56.287 0.014 0.000 0.913 221 K CB -0.025 32.481 32.500 0.010 0.000 1.008 221 K HN 0.263 nan 8.250 nan 0.000 0.490 222 P HA 0.111 nan 4.420 nan 0.000 0.268 222 P C -0.415 176.887 177.300 0.003 0.000 1.205 222 P CA -0.010 63.089 63.100 -0.002 0.000 0.771 222 P CB 1.179 32.871 31.700 -0.013 0.000 0.858 223 G N 1.552 110.355 108.800 0.005 0.000 3.364 223 G HA2 0.302 4.263 3.960 0.001 0.000 0.191 223 G HA3 0.302 4.263 3.960 0.001 0.000 0.191 223 G C -0.445 174.459 174.900 0.007 0.000 1.352 223 G CA -0.311 44.794 45.100 0.008 0.000 0.758 223 G HN 0.370 nan 8.290 nan 0.000 0.730 224 K N 1.419 121.825 120.400 0.010 0.000 2.530 224 K HA 0.014 4.335 4.320 0.001 0.000 0.280 224 K C 0.509 177.114 176.600 0.008 0.000 1.004 224 K CA 0.815 57.108 56.287 0.010 0.000 1.071 224 K CB -0.161 32.347 32.500 0.014 0.000 0.876 224 K HN 0.444 nan 8.250 nan 0.000 0.487 225 N N 2.715 121.419 118.700 0.006 0.000 2.708 225 N HA -0.301 4.439 4.740 0.001 0.000 0.251 225 N C -0.641 174.872 175.510 0.004 0.000 1.123 225 N CA 1.184 54.239 53.050 0.007 0.000 0.739 225 N CB -1.553 36.940 38.487 0.010 0.000 1.113 225 N HN 0.841 nan 8.380 nan 0.000 0.561 226 N N -0.224 118.477 118.700 0.001 0.000 2.725 226 N HA -0.203 4.537 4.740 0.001 0.000 0.249 226 N C -1.204 174.298 175.510 -0.013 0.000 1.103 226 N CA 1.670 54.718 53.050 -0.005 0.000 0.707 226 N CB -0.581 37.904 38.487 -0.003 0.000 1.043 226 N HN 0.646 nan 8.380 nan 0.000 0.553 227 E N -0.140 120.055 120.200 -0.008 0.000 2.238 227 E HA 0.401 4.751 4.350 0.001 0.000 0.267 227 E C 0.029 176.630 176.600 0.002 0.000 0.887 227 E CA -0.929 55.464 56.400 -0.012 0.000 0.769 227 E CB 1.289 30.985 29.700 -0.007 0.000 1.187 227 E HN 0.207 nan 8.360 nan 0.000 0.416 228 I N 3.737 124.312 120.570 0.007 0.000 2.494 228 I HA -0.045 4.125 4.170 0.001 0.000 0.289 228 I C 0.210 176.348 176.117 0.036 0.000 1.106 228 I CA 0.049 61.368 61.300 0.031 0.000 1.369 228 I CB -0.029 38.011 38.000 0.068 0.000 1.410 228 I HN 0.214 nan 8.210 nan 0.000 0.523 229 Q N 5.492 125.307 119.800 0.025 0.000 2.256 229 Q HA 0.175 4.515 4.340 0.001 0.000 0.254 229 Q C 0.864 176.866 176.000 0.003 0.000 0.916 229 Q CA -0.512 55.303 55.803 0.020 0.000 0.932 229 Q CB 2.428 31.181 28.738 0.024 0.000 1.207 229 Q HN 0.630 nan 8.270 nan 0.000 0.426 230 I N 2.481 123.038 120.570 -0.022 0.000 2.614 230 I HA -0.214 3.956 4.170 0.001 0.000 0.258 230 I C 1.606 177.690 176.117 -0.055 0.000 1.189 230 I CA 1.615 62.864 61.300 -0.085 0.000 1.462 230 I CB 0.049 37.915 38.000 -0.222 0.000 1.092 230 I HN 0.594 nan 8.210 nan 0.000 0.442 231 T N 0.612 115.167 114.554 0.002 0.000 2.708 231 T HA -0.164 4.186 4.350 0.001 0.000 0.266 231 T C 1.537 176.246 174.700 0.016 0.000 1.037 231 T CA 1.845 63.964 62.100 0.032 0.000 1.146 231 T CB -0.321 68.580 68.868 0.055 0.000 0.865 231 T HN 0.404 nan 8.240 nan 0.000 0.435 232 D N 1.265 121.672 120.400 0.012 0.000 2.144 232 D HA 0.005 4.646 4.640 0.001 0.000 0.200 232 D C 2.343 178.645 176.300 0.003 0.000 0.978 232 D CA 1.092 55.098 54.000 0.010 0.000 0.833 232 D CB -0.366 40.442 40.800 0.013 0.000 0.961 232 D HN 0.412 nan 8.370 nan 0.000 0.470 233 A N 0.855 123.670 122.820 -0.008 0.000 1.902 233 A HA -0.103 4.217 4.320 0.001 0.000 0.217 233 A C 2.388 179.957 177.584 -0.025 0.000 1.181 233 A CA 0.827 52.854 52.037 -0.017 0.000 0.623 233 A CB -0.748 18.233 19.000 -0.032 0.000 0.818 233 A HN 0.172 nan 8.150 nan 0.000 0.443 234 L N -1.068 120.137 121.223 -0.031 0.000 2.093 234 L HA -0.136 4.204 4.340 0.001 0.000 0.208 234 L C 2.740 179.608 176.870 -0.003 0.000 1.085 234 L CA 1.559 56.385 54.840 -0.023 0.000 0.755 234 L CB -0.395 41.659 42.059 -0.008 0.000 0.904 234 L HN 0.464 nan 8.230 nan 0.000 0.435 235 R N -0.347 120.156 120.500 0.005 0.000 2.081 235 R HA -0.163 4.177 4.340 0.001 0.000 0.235 235 R C 2.144 178.448 176.300 0.007 0.000 1.131 235 R CA 1.992 58.098 56.100 0.009 0.000 0.960 235 R CB -0.257 30.050 30.300 0.012 0.000 0.856 235 R HN 0.239 nan 8.270 nan 0.000 0.436 236 T N 0.577 115.134 114.554 0.004 0.000 2.737 236 T HA -0.193 4.157 4.350 0.001 0.000 0.265 236 T C 1.689 176.391 174.700 0.004 0.000 1.038 236 T CA 1.478 63.581 62.100 0.005 0.000 1.144 236 T CB -0.177 68.695 68.868 0.006 0.000 0.866 236 T HN 0.398 nan 8.240 nan 0.000 0.434 237 Q N 0.642 120.440 119.800 -0.003 0.000 2.084 237 Q HA -0.067 4.274 4.340 0.001 0.000 0.202 237 Q C 2.424 178.425 176.000 0.001 0.000 0.978 237 Q CA 1.420 57.220 55.803 -0.005 0.000 0.844 237 Q CB -0.304 28.423 28.738 -0.020 0.000 0.898 237 Q HN 0.530 nan 8.270 nan 0.000 0.426 238 A N 0.313 123.135 122.820 0.003 0.000 2.125 238 A HA -0.152 4.168 4.320 0.001 0.000 0.219 238 A C 1.707 179.298 177.584 0.012 0.000 1.156 238 A CA 1.360 53.402 52.037 0.008 0.000 0.671 238 A CB -0.151 18.856 19.000 0.011 0.000 0.794 238 A HN 0.272 nan 8.150 nan 0.000 0.459 239 K N -1.332 119.074 120.400 0.011 0.000 2.367 239 K HA 0.165 4.485 4.320 0.001 0.000 0.194 239 K C 1.898 178.506 176.600 0.012 0.000 1.027 239 K CA 0.091 56.385 56.287 0.012 0.000 1.075 239 K CB 0.237 32.744 32.500 0.012 0.000 0.845 239 K HN 0.400 nan 8.250 nan 0.000 0.529 240 R N 0.562 121.068 120.500 0.011 0.000 2.146 240 R HA 0.075 4.415 4.340 0.001 0.000 0.206 240 R C 0.280 176.587 176.300 0.012 0.000 1.049 240 R CA 0.709 56.816 56.100 0.012 0.000 1.029 240 R CB 0.373 30.679 30.300 0.011 0.000 0.949 240 R HN 0.016 nan 8.270 nan 0.000 0.471 241 K N -0.075 120.332 120.400 0.012 0.000 2.499 241 K HA 0.351 4.671 4.320 0.001 0.000 0.277 241 K C -1.059 175.550 176.600 0.015 0.000 1.025 241 K CA -1.023 55.273 56.287 0.014 0.000 0.900 241 K CB 1.518 34.027 32.500 0.015 0.000 1.494 241 K HN -0.245 nan 8.250 nan 0.000 0.442 242 R N 1.800 122.311 120.500 0.019 0.000 2.490 242 R HA 0.346 4.686 4.340 0.001 0.000 0.280 242 R C -0.478 175.829 176.300 0.013 0.000 1.077 242 R CA -0.223 55.888 56.100 0.019 0.000 1.065 242 R CB 0.088 30.405 30.300 0.028 0.000 1.003 242 R HN 0.773 nan 8.270 nan 0.000 0.470 243 I N 2.619 123.189 120.570 0.001 0.000 2.802 243 I HA 0.506 4.676 4.170 0.001 0.000 0.298 243 I C -0.599 175.496 176.117 -0.036 0.000 1.176 243 I CA -1.252 60.041 61.300 -0.011 0.000 1.025 243 I CB 2.276 40.275 38.000 -0.003 0.000 1.243 243 I HN 0.639 nan 8.210 nan 0.000 0.424 244 I N 1.983 122.508 120.570 -0.076 0.000 2.797 244 I HA 0.964 5.134 4.170 0.001 0.000 0.307 244 I C -0.459 175.638 176.117 -0.033 0.000 1.033 244 I CA -0.832 60.404 61.300 -0.106 0.000 1.071 244 I CB 2.014 39.821 38.000 -0.321 0.000 1.255 244 I HN 0.795 nan 8.210 nan 0.000 0.445 245 A N 3.511 126.346 122.820 0.024 0.000 2.330 245 A HA 0.677 4.997 4.320 0.001 0.000 0.327 245 A C -1.629 176.052 177.584 0.163 0.000 1.155 245 A CA -0.421 51.663 52.037 0.078 0.000 0.803 245 A CB 0.998 20.037 19.000 0.064 0.000 1.208 245 A HN 0.750 nan 8.150 nan 0.000 0.477 246 Y N 1.445 121.750 120.300 0.009 0.000 2.326 246 Y HA 0.398 4.948 4.550 0.000 0.000 0.329 246 Y C -0.126 175.816 175.900 0.069 0.000 0.973 246 Y CA -0.520 57.594 58.100 0.023 0.000 1.162 246 Y CB 1.619 40.076 38.460 -0.005 0.000 1.147 246 Y HN 0.703 nan 8.280 nan 0.000 0.456 247 Q N 7.726 127.248 119.800 -0.462 0.000 2.534 247 Q HA 0.177 4.517 4.340 0.001 0.000 0.223 247 Q C -0.639 174.700 176.000 -1.103 0.000 1.239 247 Q CA -0.488 54.959 55.803 -0.593 0.000 0.936 247 Q CB -0.061 28.497 28.738 -0.299 0.000 1.457 247 Q HN 0.610 nan 8.270 nan 0.000 0.547 248 F N 0.018 119.365 119.950 -1.004 0.000 2.539 248 F HA 0.215 4.742 4.527 0.000 0.000 0.340 248 F C -0.045 175.530 175.800 -0.375 0.000 1.185 248 F CA -0.769 56.770 58.000 -0.768 0.000 1.333 248 F CB 0.490 39.317 39.000 -0.289 0.000 1.152 248 F HN 0.028 nan 8.300 nan 0.000 0.602 249 K N 2.070 122.418 120.400 -0.088 0.000 2.211 249 K HA 0.703 5.024 4.320 0.001 0.000 0.275 249 K C -0.016 176.584 176.600 -0.000 0.000 1.024 249 K CA -0.355 55.804 56.287 -0.213 0.000 0.887 249 K CB 1.322 33.605 32.500 -0.363 0.000 1.084 249 K HN 1.138 nan 8.250 nan 0.000 0.463 250 G N 1.461 110.242 108.800 -0.033 0.000 2.359 250 G HA2 0.020 3.980 3.960 0.001 0.000 0.314 250 G HA3 0.020 3.980 3.960 0.001 0.000 0.314 250 G C -1.985 172.989 174.900 0.124 0.000 1.364 250 G CA -1.068 44.092 45.100 0.101 0.000 0.978 250 G HN 0.381 nan 8.290 nan 0.000 0.615 251 K N 0.302 120.743 120.400 0.069 0.000 2.183 251 K HA 0.719 5.039 4.320 0.001 0.000 0.274 251 K C 0.059 176.617 176.600 -0.070 0.000 1.009 251 K CA -0.844 55.418 56.287 -0.042 0.000 0.888 251 K CB 1.023 33.468 32.500 -0.092 0.000 1.078 251 K HN 0.663 nan 8.250 nan 0.000 0.459 252 R N 4.478 124.894 120.500 -0.141 0.000 2.534 252 R HA 0.301 4.641 4.340 0.001 0.000 0.301 252 R C -1.562 174.582 176.300 -0.261 0.000 0.961 252 R CA -0.456 55.577 56.100 -0.112 0.000 0.871 252 R CB 0.607 30.921 30.300 0.022 0.000 1.170 252 R HN 0.658 nan 8.270 nan 0.000 0.446 253 Y N 1.373 121.672 120.300 -0.002 0.000 2.364 253 Y HA 0.204 4.754 4.550 0.001 0.000 0.340 253 Y C 0.268 176.196 175.900 0.047 0.000 0.975 253 Y CA -0.980 57.135 58.100 0.026 0.000 1.089 253 Y CB 1.681 40.148 38.460 0.011 0.000 1.192 253 Y HN 0.499 nan 8.280 nan 0.000 0.454 254 D N 1.985 122.522 120.400 0.230 0.000 2.517 254 D HA 0.112 4.752 4.640 0.001 0.000 0.220 254 D C 0.056 176.508 176.300 0.254 0.000 1.158 254 D CA -0.049 54.085 54.000 0.223 0.000 0.992 254 D CB 0.039 41.008 40.800 0.282 0.000 1.058 254 D HN 0.635 nan 8.370 nan 0.000 0.516 255 C N 2.181 121.620 119.300 0.230 0.000 2.539 255 C HA 0.190 4.650 4.460 0.001 0.000 0.271 255 C C 2.295 177.431 174.990 0.244 0.000 1.412 255 C CA 0.281 59.453 59.018 0.256 0.000 1.729 255 C CB -1.074 26.783 27.740 0.194 0.000 1.739 255 C HN 0.728 nan 8.230 nan 0.000 0.570 256 G N -0.399 108.550 108.800 0.248 0.000 2.813 256 G HA2 0.077 4.038 3.960 0.001 0.000 0.209 256 G HA3 0.077 4.038 3.960 0.001 0.000 0.209 256 G C 0.629 175.749 174.900 0.367 0.000 1.150 256 G CA 0.425 45.698 45.100 0.287 0.000 0.785 256 G HN 0.477 nan 8.290 nan 0.000 0.535 257 S N -1.246 114.648 115.700 0.324 0.000 2.537 257 S HA 0.360 4.830 4.470 0.001 0.000 0.301 257 S C 1.104 175.874 174.600 0.283 0.000 1.092 257 S CA -0.561 57.767 58.200 0.214 0.000 1.048 257 S CB 1.878 65.178 63.200 0.167 0.000 1.053 257 S HN -0.003 nan 8.310 nan 0.000 0.501 258 V N 3.805 123.763 119.914 0.073 0.000 2.427 258 V HA -0.068 4.053 4.120 0.001 0.000 0.248 258 V C 2.078 178.304 176.094 0.220 0.000 1.051 258 V CA 2.600 64.976 62.300 0.126 0.000 1.048 258 V CB -0.619 31.149 31.823 -0.090 0.000 0.666 258 V HN 1.036 nan 8.190 nan 0.000 0.456 259 E N -0.149 120.138 120.200 0.144 0.000 2.038 259 E HA -0.177 4.173 4.350 0.001 0.000 0.195 259 E C 2.139 178.849 176.600 0.184 0.000 1.000 259 E CA 1.590 58.072 56.400 0.136 0.000 0.803 259 E CB -0.677 29.084 29.700 0.101 0.000 0.750 259 E HN 0.659 nan 8.360 nan 0.000 0.448 260 G N -0.260 108.675 108.800 0.225 0.000 2.422 260 G HA2 -0.306 3.655 3.960 0.001 0.000 0.218 260 G HA3 -0.306 3.655 3.960 0.001 0.000 0.218 260 G C 1.361 176.417 174.900 0.260 0.000 1.146 260 G CA 0.901 46.159 45.100 0.262 0.000 0.769 260 G HN 0.363 nan 8.290 nan 0.000 0.547 261 Y N 1.250 121.649 120.300 0.164 0.000 2.128 261 Y HA -0.152 4.398 4.550 0.001 0.000 0.284 261 Y C 2.603 178.538 175.900 0.059 0.000 1.154 261 Y CA 1.044 59.212 58.100 0.114 0.000 1.149 261 Y CB -0.147 38.457 38.460 0.240 0.000 0.976 261 Y HN 0.104 nan 8.280 nan 0.000 0.505 262 I N 0.942 121.550 120.570 0.064 0.000 2.252 262 I HA -0.268 3.903 4.170 0.001 0.000 0.245 262 I C 2.362 178.447 176.117 -0.053 0.000 1.102 262 I CA 2.053 63.323 61.300 -0.049 0.000 1.385 262 I CB -1.425 36.605 38.000 0.050 0.000 1.064 262 I HN 0.492 nan 8.210 nan 0.000 0.414 263 E N 1.589 121.810 120.200 0.036 0.000 2.153 263 E HA -0.156 4.195 4.350 0.001 0.000 0.194 263 E C 2.191 178.767 176.600 -0.041 0.000 0.988 263 E CA 1.356 57.801 56.400 0.076 0.000 0.811 263 E CB -0.346 29.474 29.700 0.200 0.000 0.746 263 E HN 0.380 nan 8.360 nan 0.000 0.466 264 A N 1.432 124.103 122.820 -0.248 0.000 1.897 264 A HA -0.102 4.219 4.320 0.001 0.000 0.215 264 A C 2.398 179.750 177.584 -0.388 0.000 1.181 264 A CA 1.488 53.086 52.037 -0.731 0.000 0.620 264 A CB -0.545 18.012 19.000 -0.737 0.000 0.821 264 A HN 0.243 nan 8.150 nan 0.000 0.443 265 S N 0.673 116.188 115.700 -0.308 0.000 2.356 265 S HA -0.160 4.311 4.470 0.001 0.000 0.223 265 S C 1.937 176.527 174.600 -0.017 0.000 1.032 265 S CA 1.310 59.392 58.200 -0.197 0.000 1.005 265 S CB -0.476 62.519 63.200 -0.341 0.000 0.867 265 S HN 0.645 nan 8.310 nan 0.000 0.449 266 N N 1.618 120.300 118.700 -0.030 0.000 2.120 266 N HA -0.043 4.698 4.740 0.001 0.000 0.188 266 N C 1.945 177.526 175.510 0.118 0.000 1.024 266 N CA 1.245 54.332 53.050 0.062 0.000 0.852 266 N CB -0.452 38.062 38.487 0.044 0.000 1.003 266 N HN 0.406 nan 8.380 nan 0.000 0.424 267 A N 0.853 123.712 122.820 0.065 0.000 1.865 267 A HA -0.215 4.105 4.320 0.001 0.000 0.217 267 A C 2.150 179.796 177.584 0.103 0.000 1.191 267 A CA 1.275 53.367 52.037 0.091 0.000 0.623 267 A CB -1.169 17.886 19.000 0.091 0.000 0.826 267 A HN 0.408 nan 8.150 nan 0.000 0.444 268 Y N -0.997 119.286 120.300 -0.028 0.000 2.114 268 Y HA -0.310 4.240 4.550 0.001 0.000 0.282 268 Y C 2.227 178.175 175.900 0.080 0.000 1.165 268 Y CA 2.002 60.111 58.100 0.016 0.000 1.148 268 Y CB -0.869 37.580 38.460 -0.019 0.000 0.972 268 Y HN 0.458 nan 8.280 nan 0.000 0.504 269 Y N 1.232 121.454 120.300 -0.130 0.000 2.114 269 Y HA -0.280 4.270 4.550 0.001 0.000 0.282 269 Y C 2.229 178.027 175.900 -0.170 0.000 1.165 269 Y CA 2.432 60.427 58.100 -0.176 0.000 1.148 269 Y CB -0.479 37.949 38.460 -0.054 0.000 0.972 269 Y HN 0.132 nan 8.280 nan 0.000 0.504 270 K N 0.127 120.444 120.400 -0.139 0.000 2.057 270 K HA -0.189 4.131 4.320 0.001 0.000 0.206 270 K C 2.245 178.725 176.600 -0.201 0.000 1.050 270 K CA 1.610 57.779 56.287 -0.197 0.000 0.935 270 K CB -0.242 32.238 32.500 -0.034 0.000 0.715 270 K HN 0.232 nan 8.250 nan 0.000 0.439 271 K N 1.671 121.982 120.400 -0.147 0.000 2.032 271 K HA -0.206 4.115 4.320 0.001 0.000 0.209 271 K C 2.169 178.642 176.600 -0.211 0.000 1.048 271 K CA 1.478 57.695 56.287 -0.118 0.000 0.927 271 K CB -0.078 32.409 32.500 -0.022 0.000 0.712 271 K HN -0.050 nan 8.250 nan 0.000 0.441 272 R N 0.502 120.767 120.500 -0.392 0.000 2.316 272 R HA -0.052 4.288 4.340 0.001 0.000 0.232 272 R C 0.280 176.418 176.300 -0.269 0.000 1.137 272 R CA 0.529 56.402 56.100 -0.378 0.000 1.012 272 R CB -0.076 29.912 30.300 -0.520 0.000 0.859 272 R HN 0.161 nan 8.270 nan 0.000 0.474 273 L N 0.000 121.058 121.223 -0.276 0.000 2.949 273 L HA 0.000 4.340 4.340 0.001 0.000 0.249 273 L CA 0.000 54.706 54.840 -0.223 0.000 0.813 273 L CB 0.000 41.888 42.059 -0.285 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502