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 2e74_1_C DATA FIRST_RESID 1 DATA SEQUENCE YPFWAQQTYP PTPREPTGRI VCANCHLAAK PAEVEVPQSV LPDTVFKAVV DATA SEQUENCE KIPYDTKLQQ VAADGSKVGL NVGAVLMLPE GFKIAPEERI PEELKKEVGD DATA SEQUENCE VYFQPYKEGQ DNVLLVGPLP GEQYQEIVFP VLSPNPTTDK NIHFGKYAIH DATA SEQUENCE LGANRGRGQI YPTGEKSNNN VFTASATGTI TKIAKEEDEY GNVKYQVSIQ DATA SEQUENCE TDSGKTVVDT IPAGPELIVS EGQAVKAGEA LTNNPNVGGF GQDDTEIVLQ DATA SEQUENCE DPNRVKWMIA FICLVMLAQL MLILKKKQVE KVQAAEMN 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.773 175.900 -0.212 0.000 1.272 1 Y CA 0.000 57.931 58.100 -0.281 0.000 1.940 1 Y CB 0.000 37.880 38.460 -0.966 0.000 1.050 2 P HA -0.264 nan 4.420 nan 0.000 0.218 2 P C 1.311 178.670 177.300 0.099 0.000 1.152 2 P CA 1.917 65.092 63.100 0.126 0.000 0.857 2 P CB -0.101 31.684 31.700 0.142 0.000 0.787 3 F N -3.885 116.058 119.950 -0.011 0.000 2.604 3 F HA 0.039 4.566 4.527 0.000 0.000 0.298 3 F C 1.566 177.421 175.800 0.092 0.000 1.131 3 F CA 0.048 58.019 58.000 -0.048 0.000 1.457 3 F CB -1.209 37.716 39.000 -0.125 0.000 1.095 3 F HN -0.156 nan 8.300 nan 0.000 0.574 4 W N 1.400 122.395 121.300 -0.508 0.000 2.518 4 W HA 0.253 4.913 4.660 0.000 0.000 0.273 4 W C 2.506 178.974 176.519 -0.084 0.000 1.247 4 W CA 0.770 57.913 57.345 -0.336 0.000 1.288 4 W CB -1.096 28.175 29.460 -0.314 0.000 1.107 4 W HN 0.216 nan 8.180 nan 0.000 0.586 5 A N 0.068 123.033 122.820 0.243 0.000 1.940 5 A HA -0.264 4.056 4.320 0.000 0.000 0.219 5 A C 1.962 179.725 177.584 0.299 0.000 1.176 5 A CA 2.014 54.269 52.037 0.362 0.000 0.631 5 A CB -0.856 18.372 19.000 0.379 0.000 0.814 5 A HN 0.358 nan 8.150 nan 0.000 0.446 6 Q N -1.003 118.828 119.800 0.052 0.000 2.046 6 Q HA -0.234 4.106 4.340 0.000 0.000 0.200 6 Q C 2.360 178.371 176.000 0.018 0.000 0.975 6 Q CA 1.827 57.526 55.803 -0.174 0.000 0.836 6 Q CB -0.156 28.444 28.738 -0.230 0.000 0.896 6 Q HN 0.832 nan 8.270 nan 0.000 0.428 7 Q N -0.959 118.892 119.800 0.084 0.000 2.079 7 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 7 Q C 1.503 177.481 176.000 -0.037 0.000 0.974 7 Q CA 1.745 57.591 55.803 0.071 0.000 0.840 7 Q CB 0.131 28.961 28.738 0.152 0.000 0.898 7 Q HN 0.313 nan 8.270 nan 0.000 0.430 8 T N -0.460 114.008 114.554 -0.143 0.000 2.978 8 T HA -0.029 4.321 4.350 0.000 0.000 0.262 8 T C -0.415 173.872 174.700 -0.688 0.000 1.063 8 T CA 0.725 62.529 62.100 -0.493 0.000 1.140 8 T CB 0.022 68.445 68.868 -0.742 0.000 0.886 8 T HN 0.291 nan 8.240 nan 0.000 0.470 9 Y N 0.085 120.456 120.300 0.118 0.000 2.658 9 Y HA 0.357 4.907 4.550 0.000 0.000 0.362 9 Y C -2.217 173.830 175.900 0.245 0.000 1.017 9 Y CA -2.857 55.330 58.100 0.146 0.000 1.134 9 Y CB 0.788 39.327 38.460 0.131 0.000 1.144 9 Y HN 0.012 nan 8.280 nan 0.000 0.655 10 P HA -0.221 nan 4.420 nan 0.000 0.219 10 P C -1.214 176.290 177.300 0.341 0.000 1.161 10 P CA 2.165 65.405 63.100 0.234 0.000 0.909 10 P CB -0.727 31.052 31.700 0.131 0.000 0.793 11 P HA 0.060 nan 4.420 nan 0.000 0.226 11 P C 0.159 177.525 177.300 0.109 0.000 1.161 11 P CA 1.552 64.756 63.100 0.173 0.000 0.804 11 P CB 0.282 32.046 31.700 0.105 0.000 0.829 12 T N -1.594 112.985 114.554 0.040 0.000 3.033 12 T HA 0.248 4.598 4.350 0.000 0.000 0.362 12 T C -2.823 171.662 174.700 -0.359 0.000 1.723 12 T CA -1.059 60.844 62.100 -0.327 0.000 1.110 12 T CB 1.147 69.895 68.868 -0.200 0.000 1.515 12 T HN -0.252 nan 8.240 nan 0.000 0.484 13 P HA 0.151 nan 4.420 nan 0.000 0.245 13 P C 0.159 177.329 177.300 -0.217 0.000 1.212 13 P CA 0.043 62.957 63.100 -0.311 0.000 0.774 13 P CB 0.213 31.726 31.700 -0.311 0.000 0.999 14 R N 0.924 121.286 120.500 -0.229 0.000 2.393 14 R HA 0.267 4.607 4.340 0.000 0.000 0.315 14 R C -0.243 175.955 176.300 -0.170 0.000 0.952 14 R CA -0.478 55.506 56.100 -0.193 0.000 0.842 14 R CB 1.287 31.456 30.300 -0.219 0.000 1.163 14 R HN -0.048 nan 8.270 nan 0.000 0.450 15 E N 4.472 124.576 120.200 -0.161 0.000 2.342 15 E HA 0.122 4.472 4.350 0.000 0.000 0.257 15 E C -1.746 174.791 176.600 -0.104 0.000 1.150 15 E CA -1.927 54.397 56.400 -0.127 0.000 0.926 15 E CB 0.701 30.325 29.700 -0.128 0.000 1.074 15 E HN 0.424 nan 8.360 nan 0.000 0.449 16 P HA -0.179 nan 4.420 nan 0.000 0.219 16 P C 1.205 178.469 177.300 -0.060 0.000 1.146 16 P CA 1.429 64.493 63.100 -0.060 0.000 0.808 16 P CB -0.138 31.539 31.700 -0.040 0.000 0.779 17 T N -5.113 109.404 114.554 -0.061 0.000 3.072 17 T HA 0.185 4.535 4.350 0.000 0.000 0.266 17 T C 1.621 176.282 174.700 -0.065 0.000 1.127 17 T CA 0.864 62.933 62.100 -0.053 0.000 1.107 17 T CB -1.023 67.817 68.868 -0.045 0.000 0.910 17 T HN 0.260 nan 8.240 nan 0.000 0.513 18 G N 1.416 110.156 108.800 -0.100 0.000 2.175 18 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 18 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 18 G C 0.820 175.662 174.900 -0.096 0.000 0.982 18 G CA 0.499 45.519 45.100 -0.134 0.000 0.641 18 G HN 0.618 nan 8.290 nan 0.000 0.527 19 R N 0.246 120.701 120.500 -0.074 0.000 2.073 19 R HA 0.290 4.630 4.340 0.000 0.000 0.234 19 R C 1.122 177.410 176.300 -0.020 0.000 1.134 19 R CA 1.422 57.499 56.100 -0.038 0.000 0.952 19 R CB -0.241 30.025 30.300 -0.056 0.000 0.850 19 R HN 0.971 nan 8.270 nan 0.000 0.433 20 I N 0.064 120.582 120.570 -0.086 0.000 8.043 20 I HA -0.238 3.932 4.170 0.000 0.000 0.126 20 I C 0.955 176.964 176.117 -0.181 0.000 1.850 20 I CA 0.218 61.474 61.300 -0.073 0.000 2.037 20 I CB -0.438 37.631 38.000 0.115 0.000 3.759 20 I HN 0.173 nan 8.210 nan 0.000 0.169 21 V N 2.998 122.753 119.914 -0.266 0.000 2.970 21 V HA -0.162 3.958 4.120 0.000 0.000 0.260 21 V C 2.231 178.142 176.094 -0.306 0.000 1.100 21 V CA 1.711 63.750 62.300 -0.434 0.000 1.122 21 V CB -0.119 31.214 31.823 -0.816 0.000 0.721 21 V HN 1.045 nan 8.190 nan 0.000 0.483 22 C N 1.571 120.678 119.300 -0.321 0.000 2.403 22 C HA -0.099 4.361 4.460 0.000 0.000 0.279 22 C C 3.029 177.593 174.990 -0.710 0.000 1.269 22 C CA 1.204 59.937 59.018 -0.475 0.000 1.774 22 C CB -1.648 25.721 27.740 -0.619 0.000 1.993 22 C HN 0.739 nan 8.230 nan 0.000 0.496 23 A N 0.466 122.793 122.820 -0.823 0.000 2.178 23 A HA -0.111 4.209 4.320 0.000 0.000 0.218 23 A C 1.813 179.267 177.584 -0.217 0.000 1.157 23 A CA 1.821 53.570 52.037 -0.481 0.000 0.689 23 A CB -0.596 18.277 19.000 -0.213 0.000 0.787 23 A HN 0.755 nan 8.150 nan 0.000 0.465 24 N N -0.850 117.740 118.700 -0.184 0.000 2.300 24 N HA -0.058 4.682 4.740 0.000 0.000 0.179 24 N C 1.265 176.732 175.510 -0.072 0.000 1.016 24 N CA 1.568 54.566 53.050 -0.086 0.000 0.876 24 N CB -0.304 38.177 38.487 -0.010 0.000 0.979 24 N HN 0.548 nan 8.380 nan 0.000 0.432 25 C N -1.302 117.952 119.300 -0.077 0.000 2.964 25 C HA 0.232 4.692 4.460 0.000 0.000 0.358 25 C C 0.477 175.332 174.990 -0.224 0.000 1.289 25 C CA -0.483 58.451 59.018 -0.139 0.000 1.856 25 C CB -0.300 27.366 27.740 -0.124 0.000 2.488 25 C HN 0.362 nan 8.230 nan 0.000 0.604 26 H N 1.912 120.886 119.070 -0.160 0.000 2.724 26 H HA 0.288 4.844 4.556 0.000 0.000 0.278 26 H C 0.571 175.852 175.328 -0.078 0.000 1.159 26 H CA 0.193 56.173 56.048 -0.114 0.000 1.254 26 H CB 0.606 30.314 29.762 -0.090 0.000 1.412 26 H HN 0.417 nan 8.280 nan 0.000 0.488 27 L N 1.234 122.455 121.223 -0.004 0.000 2.529 27 L HA 0.209 4.549 4.340 0.000 0.000 0.223 27 L C 1.531 178.423 176.870 0.037 0.000 1.113 27 L CA 0.030 54.868 54.840 -0.003 0.000 0.861 27 L CB 0.077 42.106 42.059 -0.051 0.000 1.012 27 L HN 0.392 nan 8.230 nan 0.000 0.461 28 A N 0.825 123.679 122.820 0.058 0.000 2.310 28 A HA 0.654 4.974 4.320 0.000 0.000 0.260 28 A C 0.193 177.842 177.584 0.109 0.000 1.112 28 A CA 0.251 52.327 52.037 0.065 0.000 0.804 28 A CB 0.332 19.364 19.000 0.055 0.000 1.081 28 A HN 0.209 nan 8.150 nan 0.000 0.499 29 A N 1.314 124.182 122.820 0.080 0.000 2.605 29 A HA 0.576 4.896 4.320 0.000 0.000 0.293 29 A C -0.281 177.327 177.584 0.041 0.000 1.216 29 A CA -0.693 51.391 52.037 0.077 0.000 0.742 29 A CB 0.466 19.503 19.000 0.061 0.000 1.170 29 A HN 0.616 nan 8.150 nan 0.000 0.443 30 K N 2.300 122.717 120.400 0.029 0.000 2.185 30 K HA 0.614 4.934 4.320 0.000 0.000 0.240 30 K C -2.811 173.772 176.600 -0.029 0.000 0.983 30 K CA -2.020 54.275 56.287 0.013 0.000 0.873 30 K CB 1.792 34.312 32.500 0.034 0.000 1.118 30 K HN 0.460 nan 8.250 nan 0.000 0.441 31 P HA 0.253 nan 4.420 nan 0.000 0.274 31 P C -1.312 175.958 177.300 -0.050 0.000 1.231 31 P CA -0.368 62.711 63.100 -0.036 0.000 0.790 31 P CB 0.982 32.676 31.700 -0.009 0.000 0.951 32 A N 1.053 123.829 122.820 -0.074 0.000 2.547 32 A HA 0.594 4.914 4.320 0.000 0.000 0.297 32 A C -1.123 176.426 177.584 -0.058 0.000 1.056 32 A CA -0.517 51.473 52.037 -0.078 0.000 0.688 32 A CB 1.579 20.479 19.000 -0.166 0.000 1.282 32 A HN 0.587 nan 8.150 nan 0.000 0.400 33 E N 0.998 121.180 120.200 -0.029 0.000 2.340 33 E HA 0.659 5.009 4.350 0.000 0.000 0.273 33 E C -1.801 174.790 176.600 -0.015 0.000 0.891 33 E CA -0.609 55.779 56.400 -0.020 0.000 0.757 33 E CB 2.340 32.038 29.700 -0.003 0.000 1.231 33 E HN 0.502 nan 8.360 nan 0.000 0.439 34 V N 2.848 122.747 119.914 -0.025 0.000 2.540 34 V HA 0.414 4.534 4.120 0.000 0.000 0.302 34 V C -0.691 175.395 176.094 -0.013 0.000 1.035 34 V CA -0.740 61.542 62.300 -0.031 0.000 0.873 34 V CB 1.697 33.480 31.823 -0.067 0.000 0.992 34 V HN 0.691 nan 8.190 nan 0.000 0.428 35 E N 2.634 122.841 120.200 0.012 0.000 2.185 35 E HA 0.627 4.977 4.350 0.000 0.000 0.261 35 E C -0.881 175.756 176.600 0.061 0.000 0.879 35 E CA -0.417 56.001 56.400 0.030 0.000 0.756 35 E CB 2.348 32.073 29.700 0.041 0.000 1.152 35 E HN 0.689 nan 8.360 nan 0.000 0.416 36 V N 0.871 120.820 119.914 0.059 0.000 3.103 36 V HA 0.720 4.840 4.120 0.000 0.000 0.318 36 V C -2.543 173.587 176.094 0.060 0.000 1.114 36 V CA -2.406 59.965 62.300 0.119 0.000 1.020 36 V CB 1.173 33.084 31.823 0.146 0.000 1.085 36 V HN 0.445 nan 8.190 nan 0.000 0.446 37 P HA 0.163 nan 4.420 nan 0.000 0.269 37 P C 0.549 177.821 177.300 -0.047 0.000 1.215 37 P CA -0.131 62.967 63.100 -0.004 0.000 0.780 37 P CB 0.482 32.165 31.700 -0.028 0.000 0.898 38 Q N 0.541 120.322 119.800 -0.032 0.000 2.181 38 Q HA -0.088 4.252 4.340 0.000 0.000 0.205 38 Q C -0.239 175.730 176.000 -0.050 0.000 0.980 38 Q CA 1.593 57.373 55.803 -0.037 0.000 0.862 38 Q CB 0.106 28.831 28.738 -0.023 0.000 0.905 38 Q HN 0.483 nan 8.270 nan 0.000 0.429 39 S N -1.061 114.602 115.700 -0.062 0.000 2.541 39 S HA 0.559 5.029 4.470 0.000 0.000 0.271 39 S C -1.055 173.487 174.600 -0.096 0.000 1.133 39 S CA -0.552 57.614 58.200 -0.056 0.000 0.876 39 S CB 2.350 65.536 63.200 -0.023 0.000 1.105 39 S HN 0.195 nan 8.310 nan 0.000 0.470 40 V N 0.091 119.954 119.914 -0.084 0.000 2.925 40 V HA 0.700 4.820 4.120 0.000 0.000 0.311 40 V C -0.826 175.273 176.094 0.007 0.000 1.104 40 V CA -1.087 61.155 62.300 -0.096 0.000 0.954 40 V CB 1.200 32.862 31.823 -0.268 0.000 1.022 40 V HN 0.805 nan 8.190 nan 0.000 0.427 41 L N 2.755 123.992 121.223 0.024 0.000 2.418 41 L HA 0.488 4.828 4.340 0.000 0.000 0.265 41 L C -2.122 174.793 176.870 0.075 0.000 1.143 41 L CA -1.615 53.265 54.840 0.066 0.000 0.809 41 L CB 0.970 43.057 42.059 0.047 0.000 1.124 41 L HN 0.445 nan 8.230 nan 0.000 0.456 42 P HA -0.055 nan 4.420 nan 0.000 0.268 42 P C -0.371 176.936 177.300 0.011 0.000 1.208 42 P CA 0.194 63.328 63.100 0.057 0.000 0.777 42 P CB 0.282 32.056 31.700 0.124 0.000 0.875 43 D N -0.430 119.942 120.400 -0.048 0.000 2.689 43 D HA -0.155 4.485 4.640 0.000 0.000 0.237 43 D C -1.065 175.240 176.300 0.009 0.000 1.148 43 D CA 1.198 55.178 54.000 -0.033 0.000 0.656 43 D CB -1.498 39.289 40.800 -0.021 0.000 1.050 43 D HN 0.214 nan 8.370 nan 0.000 0.426 44 T N -0.097 114.481 114.554 0.040 0.000 2.881 44 T HA 0.494 4.844 4.350 0.000 0.000 0.290 44 T C -0.016 174.782 174.700 0.163 0.000 1.000 44 T CA -0.611 61.541 62.100 0.088 0.000 0.978 44 T CB 1.919 70.842 68.868 0.093 0.000 0.997 44 T HN -0.020 nan 8.240 nan 0.000 0.443 45 V N 5.412 125.397 119.914 0.118 0.000 2.637 45 V HA 0.528 4.648 4.120 0.000 0.000 0.296 45 V C -0.131 176.095 176.094 0.220 0.000 1.046 45 V CA 0.149 62.514 62.300 0.108 0.000 1.066 45 V CB -0.400 31.442 31.823 0.032 0.000 0.968 45 V HN 0.818 nan 8.190 nan 0.000 0.483 46 F N 2.137 122.114 119.950 0.045 0.000 2.715 46 F HA 0.706 5.233 4.527 0.000 0.000 0.318 46 F C -0.763 175.078 175.800 0.068 0.000 1.141 46 F CA -1.468 56.568 58.000 0.060 0.000 0.950 46 F CB 1.991 41.038 39.000 0.079 0.000 1.374 46 F HN 0.339 nan 8.300 nan 0.000 0.477 47 K N 1.796 122.302 120.400 0.177 0.000 2.307 47 K HA 0.788 5.108 4.320 0.000 0.000 0.263 47 K C -1.595 175.086 176.600 0.135 0.000 0.973 47 K CA -0.711 55.609 56.287 0.054 0.000 0.846 47 K CB 1.519 34.086 32.500 0.111 0.000 1.100 47 K HN 1.016 nan 8.250 nan 0.000 0.438 48 A N 4.224 127.061 122.820 0.028 0.000 2.258 48 A HA 0.450 4.770 4.320 0.000 0.000 0.316 48 A C -0.899 176.762 177.584 0.130 0.000 1.279 48 A CA -0.706 51.382 52.037 0.086 0.000 0.876 48 A CB 1.090 20.071 19.000 -0.031 0.000 1.170 48 A HN 0.456 nan 8.150 nan 0.000 0.520 49 V N 4.132 124.114 119.914 0.114 0.000 2.328 49 V HA 0.260 4.380 4.120 0.000 0.000 0.278 49 V C 0.068 176.226 176.094 0.106 0.000 1.021 49 V CA -0.504 61.884 62.300 0.146 0.000 0.838 49 V CB 1.209 33.105 31.823 0.121 0.000 0.999 49 V HN 0.621 nan 8.190 nan 0.000 0.447 50 V N 5.904 125.918 119.914 0.167 0.000 2.465 50 V HA 0.376 4.496 4.120 0.000 0.000 0.279 50 V C 0.193 176.363 176.094 0.126 0.000 1.045 50 V CA -0.533 61.838 62.300 0.118 0.000 0.938 50 V CB 1.546 33.467 31.823 0.164 0.000 0.986 50 V HN 0.816 nan 8.190 nan 0.000 0.467 51 K N 5.218 125.666 120.400 0.079 0.000 2.270 51 K HA 0.710 5.030 4.320 0.000 0.000 0.255 51 K C -0.886 175.755 176.600 0.069 0.000 0.936 51 K CA -0.412 55.921 56.287 0.077 0.000 0.809 51 K CB 1.944 34.476 32.500 0.053 0.000 1.131 51 K HN 0.539 nan 8.250 nan 0.000 0.427 52 I N 4.271 124.900 120.570 0.098 0.000 2.867 52 I HA 0.185 4.355 4.170 0.000 0.000 0.282 52 I C -2.423 173.797 176.117 0.171 0.000 1.437 52 I CA -1.724 59.642 61.300 0.110 0.000 0.918 52 I CB 1.159 39.235 38.000 0.126 0.000 1.612 52 I HN 0.321 nan 8.210 nan 0.000 0.592 53 P HA 0.347 nan 4.420 nan 0.000 0.277 53 P C -1.344 176.103 177.300 0.244 0.000 1.240 53 P CA 0.053 63.229 63.100 0.127 0.000 0.798 53 P CB 1.023 32.759 31.700 0.060 0.000 0.979 54 Y N -2.105 118.212 120.300 0.028 0.000 2.656 54 Y HA 0.382 4.932 4.550 0.000 0.000 0.334 54 Y C -0.781 175.135 175.900 0.026 0.000 1.179 54 Y CA -1.417 56.700 58.100 0.028 0.000 1.050 54 Y CB 0.366 38.848 38.460 0.035 0.000 1.308 54 Y HN 0.166 nan 8.280 nan 0.000 0.456 55 D N 1.942 122.381 120.400 0.065 0.000 2.356 55 D HA -0.023 4.617 4.640 0.000 0.000 0.272 55 D C 1.158 177.376 176.300 -0.137 0.000 1.337 55 D CA 1.270 55.254 54.000 -0.027 0.000 0.970 55 D CB 1.455 42.288 40.800 0.055 0.000 1.092 55 D HN 0.863 nan 8.370 nan 0.000 0.516 56 T N 3.362 117.751 114.554 -0.275 0.000 2.708 56 T HA -0.151 4.199 4.350 0.000 0.000 0.266 56 T C 1.094 175.739 174.700 -0.091 0.000 1.037 56 T CA 0.947 62.860 62.100 -0.312 0.000 1.146 56 T CB 0.055 68.772 68.868 -0.252 0.000 0.865 56 T HN 0.215 nan 8.240 nan 0.000 0.435 57 K N 2.395 122.768 120.400 -0.045 0.000 2.737 57 K HA 0.231 4.551 4.320 0.000 0.000 0.251 57 K C -0.451 176.170 176.600 0.035 0.000 1.280 57 K CA -0.063 56.224 56.287 0.002 0.000 1.219 57 K CB -0.424 32.073 32.500 -0.004 0.000 1.587 57 K HN 0.318 nan 8.250 nan 0.000 0.279 58 L N 0.384 121.651 121.223 0.074 0.000 2.466 58 L HA 0.390 4.731 4.340 0.000 0.000 0.258 58 L C -1.360 175.590 176.870 0.132 0.000 0.973 58 L CA -0.438 54.465 54.840 0.105 0.000 0.826 58 L CB 2.236 44.380 42.059 0.141 0.000 1.372 58 L HN 0.323 nan 8.230 nan 0.000 0.409 59 Q N 2.183 122.045 119.800 0.102 0.000 2.451 59 Q HA 0.562 4.902 4.340 0.000 0.000 0.281 59 Q C -1.267 174.779 176.000 0.077 0.000 1.099 59 Q CA -0.721 55.138 55.803 0.094 0.000 0.806 59 Q CB 3.197 31.979 28.738 0.073 0.000 1.419 59 Q HN 0.653 nan 8.270 nan 0.000 0.427 60 Q N -0.949 118.891 119.800 0.067 0.000 2.495 60 Q HA 0.698 5.038 4.340 0.000 0.000 0.283 60 Q C -0.916 175.116 176.000 0.054 0.000 1.097 60 Q CA -0.942 54.892 55.803 0.051 0.000 0.836 60 Q CB 1.266 30.025 28.738 0.034 0.000 1.426 60 Q HN 0.330 nan 8.270 nan 0.000 0.459 61 V N 1.095 121.040 119.914 0.052 0.000 2.686 61 V HA 0.472 4.592 4.120 0.000 0.000 0.295 61 V C 0.146 176.280 176.094 0.066 0.000 1.055 61 V CA 0.221 62.558 62.300 0.061 0.000 1.050 61 V CB 0.929 32.792 31.823 0.067 0.000 0.984 61 V HN 0.862 nan 8.190 nan 0.000 0.482 62 A N 4.080 126.944 122.820 0.072 0.000 2.242 62 A HA 0.771 5.091 4.320 0.000 0.000 0.304 62 A C 1.360 179.000 177.584 0.095 0.000 1.100 62 A CA 0.199 52.285 52.037 0.082 0.000 0.860 62 A CB 0.686 19.733 19.000 0.078 0.000 1.168 62 A HN 1.132 nan 8.150 nan 0.000 0.503 63 A N -0.184 122.703 122.820 0.113 0.000 1.898 63 A HA -0.108 4.212 4.320 0.000 0.000 0.216 63 A C 1.590 179.241 177.584 0.111 0.000 1.181 63 A CA 2.075 54.193 52.037 0.136 0.000 0.620 63 A CB -0.604 18.500 19.000 0.173 0.000 0.819 63 A HN 0.884 nan 8.150 nan 0.000 0.442 64 D N -2.486 117.967 120.400 0.088 0.000 2.213 64 D HA 0.230 4.870 4.640 0.000 0.000 0.205 64 D C 1.315 177.649 176.300 0.057 0.000 0.961 64 D CA 1.773 55.812 54.000 0.065 0.000 0.853 64 D CB -0.191 40.641 40.800 0.053 0.000 0.967 64 D HN 0.606 nan 8.370 nan 0.000 0.496 65 G N -0.438 108.401 108.800 0.065 0.000 3.611 65 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 65 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 65 G C 0.619 175.557 174.900 0.062 0.000 1.023 65 G CA 0.302 45.441 45.100 0.065 0.000 0.887 65 G HN 0.338 nan 8.290 nan 0.000 0.420 66 S N 0.010 115.743 115.700 0.054 0.000 4.202 66 S HA 0.015 4.485 4.470 0.000 0.000 0.303 66 S C 0.725 175.358 174.600 0.055 0.000 1.733 66 S CA 1.294 59.524 58.200 0.051 0.000 1.477 66 S CB 0.024 63.254 63.200 0.050 0.000 0.449 66 S HN 0.566 nan 8.310 nan 0.000 0.280 67 K N 0.379 120.811 120.400 0.053 0.000 3.394 67 K HA 0.370 4.691 4.320 0.000 0.000 0.166 67 K C -0.663 175.972 176.600 0.058 0.000 1.063 67 K CA -0.104 56.216 56.287 0.055 0.000 0.764 67 K CB 0.731 33.261 32.500 0.050 0.000 0.870 67 K HN 0.357 nan 8.250 nan 0.000 0.556 68 V N -0.013 119.938 119.914 0.062 0.000 3.546 68 V HA 0.458 4.578 4.120 0.000 0.000 0.296 68 V C 0.893 177.033 176.094 0.077 0.000 1.082 68 V CA 0.488 62.828 62.300 0.068 0.000 1.086 68 V CB 1.170 33.035 31.823 0.071 0.000 1.174 68 V HN 0.556 nan 8.190 nan 0.000 0.464 69 G N 0.615 109.468 108.800 0.089 0.000 2.510 69 G HA2 0.571 4.531 3.960 0.000 0.000 0.280 69 G HA3 0.571 4.531 3.960 0.000 0.000 0.280 69 G C -0.699 174.262 174.900 0.101 0.000 1.386 69 G CA -0.438 44.731 45.100 0.115 0.000 1.047 69 G HN 1.058 nan 8.290 nan 0.000 0.527 70 L N -2.220 119.066 121.223 0.105 0.000 2.323 70 L HA 0.624 4.964 4.340 0.000 0.000 0.265 70 L C -0.527 176.380 176.870 0.061 0.000 1.012 70 L CA -1.278 53.577 54.840 0.024 0.000 0.820 70 L CB 1.880 43.858 42.059 -0.135 0.000 1.334 70 L HN 0.378 nan 8.230 nan 0.000 0.427 71 N N 0.302 119.036 118.700 0.055 0.000 2.459 71 N HA 0.609 5.349 4.740 0.000 0.000 0.288 71 N C -0.823 174.718 175.510 0.051 0.000 1.186 71 N CA -0.622 52.483 53.050 0.093 0.000 0.917 71 N CB 2.993 41.553 38.487 0.122 0.000 1.219 71 N HN 0.589 nan 8.380 nan 0.000 0.525 72 V N -2.662 117.308 119.914 0.093 0.000 2.881 72 V HA 1.010 5.130 4.120 0.000 0.000 0.316 72 V C 0.223 176.355 176.094 0.063 0.000 1.070 72 V CA -0.594 61.750 62.300 0.073 0.000 0.976 72 V CB 1.302 33.210 31.823 0.141 0.000 1.038 72 V HN 0.810 nan 8.190 nan 0.000 0.446 73 G N 0.315 109.146 108.800 0.052 0.000 2.703 73 G HA2 0.901 4.862 3.960 0.000 0.000 0.294 73 G HA3 0.901 4.862 3.960 0.000 0.000 0.294 73 G C -1.132 173.821 174.900 0.088 0.000 1.451 73 G CA -0.192 44.943 45.100 0.060 0.000 0.869 73 G HN 1.682 nan 8.290 nan 0.000 0.516 74 A N -0.427 122.469 122.820 0.126 0.000 2.566 74 A HA 0.884 5.204 4.320 0.000 0.000 0.292 74 A C -1.320 176.386 177.584 0.203 0.000 1.112 74 A CA -0.683 51.452 52.037 0.164 0.000 0.707 74 A CB 2.027 21.128 19.000 0.169 0.000 1.302 74 A HN 2.021 nan 8.150 nan 0.000 0.409 75 V N 1.637 121.671 119.914 0.200 0.000 2.384 75 V HA 0.694 4.814 4.120 0.000 0.000 0.287 75 V C -1.449 174.729 176.094 0.140 0.000 1.020 75 V CA -0.592 61.834 62.300 0.210 0.000 0.850 75 V CB 1.064 33.021 31.823 0.224 0.000 0.987 75 V HN 0.931 nan 8.190 nan 0.000 0.436 76 L N 7.683 128.981 121.223 0.125 0.000 2.333 76 L HA 0.661 5.001 4.340 0.000 0.000 0.280 76 L C -0.328 176.545 176.870 0.006 0.000 1.004 76 L CA -0.161 54.658 54.840 -0.035 0.000 0.820 76 L CB 1.780 43.622 42.059 -0.362 0.000 1.247 76 L HN 0.706 nan 8.230 nan 0.000 0.416 77 M N 6.632 126.231 119.600 -0.002 0.000 2.055 77 M HA 0.378 4.858 4.480 0.000 0.000 0.346 77 M C -0.866 175.408 176.300 -0.044 0.000 1.074 77 M CA -0.276 55.038 55.300 0.024 0.000 1.009 77 M CB 0.827 33.489 32.600 0.103 0.000 1.423 77 M HN 0.454 nan 8.290 nan 0.000 0.410 78 L N 4.817 126.006 121.223 -0.058 0.000 2.439 78 L HA 0.539 4.879 4.340 0.000 0.000 0.259 78 L C -1.865 174.917 176.870 -0.146 0.000 1.129 78 L CA -1.948 52.806 54.840 -0.143 0.000 0.803 78 L CB 0.593 42.607 42.059 -0.076 0.000 1.161 78 L HN 0.326 nan 8.230 nan 0.000 0.462 79 P HA 0.036 nan 4.420 nan 0.000 0.274 79 P C -0.781 176.502 177.300 -0.028 0.000 1.237 79 P CA -0.460 62.503 63.100 -0.228 0.000 0.793 79 P CB 0.548 31.989 31.700 -0.432 0.000 0.977 80 E N 0.580 120.747 120.200 -0.055 0.000 2.608 80 E HA 0.187 4.537 4.350 0.000 0.000 0.259 80 E C 1.399 178.026 176.600 0.046 0.000 0.951 80 E CA 2.112 58.507 56.400 -0.009 0.000 0.945 80 E CB -0.751 28.918 29.700 -0.051 0.000 0.916 80 E HN 0.766 nan 8.360 nan 0.000 0.477 81 G N 3.296 112.126 108.800 0.051 0.000 2.308 81 G HA2 -0.277 3.683 3.960 0.000 0.000 0.221 81 G HA3 -0.277 3.683 3.960 0.000 0.000 0.221 81 G C 0.057 174.954 174.900 -0.005 0.000 1.032 81 G CA -0.083 45.007 45.100 -0.017 0.000 0.623 81 G HN 0.429 nan 8.290 nan 0.000 0.506 82 F N 2.532 122.450 119.950 -0.053 0.000 2.406 82 F HA 0.625 5.153 4.527 0.000 0.000 0.327 82 F C 1.015 176.808 175.800 -0.012 0.000 1.153 82 F CA 0.801 58.800 58.000 -0.002 0.000 1.218 82 F CB 1.131 40.154 39.000 0.039 0.000 1.215 82 F HN 0.569 nan 8.300 nan 0.000 0.570 83 K N 0.576 121.066 120.400 0.149 0.000 2.735 83 K HA 0.380 4.700 4.320 0.000 0.000 0.295 83 K C -1.907 174.676 176.600 -0.027 0.000 1.052 83 K CA -0.930 55.388 56.287 0.052 0.000 0.853 83 K CB 0.926 33.437 32.500 0.018 0.000 1.535 83 K HN 0.311 nan 8.250 nan 0.000 0.383 84 I N 2.083 122.604 120.570 -0.080 0.000 2.517 84 I HA 0.096 4.266 4.170 0.000 0.000 0.285 84 I C 0.716 176.743 176.117 -0.150 0.000 1.106 84 I CA 0.156 61.336 61.300 -0.201 0.000 1.402 84 I CB 0.629 38.457 38.000 -0.286 0.000 1.399 84 I HN 0.821 nan 8.210 nan 0.000 0.535 85 A N 9.870 132.590 122.820 -0.167 0.000 2.567 85 A HA 0.192 4.512 4.320 0.000 0.000 0.240 85 A C -2.000 175.540 177.584 -0.074 0.000 1.053 85 A CA -0.705 51.270 52.037 -0.104 0.000 0.755 85 A CB -0.859 18.079 19.000 -0.103 0.000 0.978 85 A HN 0.504 nan 8.150 nan 0.000 0.507 86 P HA -0.091 nan 4.420 nan 0.000 0.261 86 P C 0.870 178.160 177.300 -0.016 0.000 1.158 86 P CA 0.444 63.530 63.100 -0.023 0.000 0.758 86 P CB 0.402 32.092 31.700 -0.018 0.000 0.763 87 E N 2.548 122.746 120.200 -0.003 0.000 2.114 87 E HA -0.299 4.051 4.350 0.000 0.000 0.199 87 E C 1.524 178.126 176.600 0.004 0.000 1.008 87 E CA 1.230 57.634 56.400 0.007 0.000 0.810 87 E CB 0.091 29.802 29.700 0.019 0.000 0.739 87 E HN 0.544 nan 8.360 nan 0.000 0.456 88 E N 0.757 120.959 120.200 0.002 0.000 2.285 88 E HA -0.137 4.213 4.350 0.000 0.000 0.194 88 E C 1.180 177.780 176.600 0.001 0.000 0.997 88 E CA 0.544 56.946 56.400 0.003 0.000 0.845 88 E CB 0.044 29.745 29.700 0.003 0.000 0.782 88 E HN 0.148 nan 8.360 nan 0.000 0.491 89 R N 0.534 121.032 120.500 -0.003 0.000 2.391 89 R HA 0.329 4.669 4.340 0.000 0.000 0.249 89 R C 0.059 176.357 176.300 -0.003 0.000 0.957 89 R CA -0.041 56.057 56.100 -0.003 0.000 1.093 89 R CB 0.250 30.546 30.300 -0.007 0.000 1.156 89 R HN 0.138 nan 8.270 nan 0.000 0.526 90 I N 2.116 122.685 120.570 -0.002 0.000 2.355 90 I HA 0.277 4.448 4.170 0.000 0.000 0.288 90 I C -2.151 173.972 176.117 0.010 0.000 0.999 90 I CA -2.453 58.847 61.300 -0.000 0.000 1.163 90 I CB 1.715 39.712 38.000 -0.004 0.000 1.316 90 I HN -0.228 nan 8.210 nan 0.000 0.454 91 P HA 0.115 nan 4.420 nan 0.000 0.270 91 P C 0.485 177.797 177.300 0.020 0.000 1.223 91 P CA -0.219 62.892 63.100 0.018 0.000 0.785 91 P CB 0.869 32.583 31.700 0.023 0.000 0.923 92 E N 0.749 120.960 120.200 0.019 0.000 2.021 92 E HA -0.313 4.037 4.350 0.000 0.000 0.200 92 E C 1.712 178.326 176.600 0.024 0.000 1.015 92 E CA 1.643 58.055 56.400 0.020 0.000 0.824 92 E CB -0.239 29.471 29.700 0.017 0.000 0.762 92 E HN 0.594 nan 8.360 nan 0.000 0.454 93 E N 1.122 121.336 120.200 0.024 0.000 2.196 93 E HA -0.270 4.080 4.350 0.000 0.000 0.222 93 E C 1.844 178.463 176.600 0.033 0.000 1.072 93 E CA 1.840 58.256 56.400 0.027 0.000 0.902 93 E CB -0.514 29.203 29.700 0.027 0.000 0.780 93 E HN 0.357 nan 8.360 nan 0.000 0.467 94 L N -0.413 120.831 121.223 0.034 0.000 2.127 94 L HA -0.046 4.294 4.340 0.000 0.000 0.203 94 L C 2.573 179.470 176.870 0.044 0.000 1.080 94 L CA 1.580 56.444 54.840 0.040 0.000 0.768 94 L CB -0.418 41.661 42.059 0.035 0.000 0.924 94 L HN 0.212 nan 8.230 nan 0.000 0.444 95 K N 0.489 120.912 120.400 0.037 0.000 2.077 95 K HA -0.329 3.991 4.320 0.000 0.000 0.213 95 K C 2.194 178.825 176.600 0.052 0.000 1.051 95 K CA 2.266 58.579 56.287 0.043 0.000 0.929 95 K CB -0.135 32.385 32.500 0.033 0.000 0.715 95 K HN 0.214 nan 8.250 nan 0.000 0.451 96 K N 0.395 120.821 120.400 0.043 0.000 2.097 96 K HA -0.163 4.157 4.320 0.000 0.000 0.206 96 K C 1.714 178.345 176.600 0.052 0.000 1.049 96 K CA 1.920 58.232 56.287 0.041 0.000 0.933 96 K CB 0.042 32.560 32.500 0.030 0.000 0.717 96 K HN 0.444 nan 8.250 nan 0.000 0.442 97 E N -0.284 119.951 120.200 0.058 0.000 2.481 97 E HA -0.056 4.294 4.350 0.000 0.000 0.195 97 E C 1.488 178.153 176.600 0.108 0.000 1.047 97 E CA 0.413 56.856 56.400 0.071 0.000 0.867 97 E CB 0.285 30.025 29.700 0.066 0.000 0.858 97 E HN 0.037 nan 8.360 nan 0.000 0.513 98 V N 0.901 120.884 119.914 0.115 0.000 2.725 98 V HA 0.085 4.205 4.120 0.000 0.000 0.247 98 V C 1.350 177.547 176.094 0.171 0.000 1.058 98 V CA 1.030 63.423 62.300 0.156 0.000 1.080 98 V CB -0.612 31.305 31.823 0.157 0.000 0.713 98 V HN 0.572 nan 8.190 nan 0.000 0.465 99 G N 0.865 109.752 108.800 0.144 0.000 2.593 99 G HA2 -0.227 3.733 3.960 0.000 0.000 0.237 99 G HA3 -0.227 3.733 3.960 0.000 0.000 0.237 99 G C -0.475 174.487 174.900 0.104 0.000 1.312 99 G CA 0.064 45.263 45.100 0.165 0.000 0.896 99 G HN 0.336 nan 8.290 nan 0.000 0.574 100 D N 0.760 121.222 120.400 0.103 0.000 3.110 100 D HA 0.421 5.061 4.640 0.000 0.000 0.254 100 D C 0.499 176.726 176.300 -0.122 0.000 1.283 100 D CA 0.060 54.065 54.000 0.007 0.000 0.944 100 D CB 0.587 41.399 40.800 0.021 0.000 1.066 100 D HN 0.419 nan 8.370 nan 0.000 0.496 101 V N 1.081 120.861 119.914 -0.223 0.000 2.567 101 V HA 0.147 4.267 4.120 0.000 0.000 0.289 101 V C -0.153 175.669 176.094 -0.454 0.000 1.049 101 V CA -0.802 61.181 62.300 -0.528 0.000 0.969 101 V CB 1.608 32.876 31.823 -0.926 0.000 0.995 101 V HN 0.262 nan 8.190 nan 0.000 0.471 102 Y N 4.752 124.709 120.300 -0.572 0.000 2.841 102 Y HA 0.456 5.006 4.550 0.000 0.000 0.329 102 Y C -0.180 175.479 175.900 -0.401 0.000 1.062 102 Y CA -1.089 56.796 58.100 -0.358 0.000 1.281 102 Y CB 0.251 38.572 38.460 -0.232 0.000 1.147 102 Y HN 0.577 nan 8.280 nan 0.000 0.521 103 F N 3.856 123.664 119.950 -0.236 0.000 2.557 103 F HA 0.058 4.585 4.527 0.000 0.000 0.384 103 F C 0.487 176.055 175.800 -0.387 0.000 1.057 103 F CA 0.475 58.314 58.000 -0.269 0.000 1.169 103 F CB 0.393 39.270 39.000 -0.205 0.000 1.070 103 F HN 0.439 nan 8.300 nan 0.000 0.554 104 Q N 6.268 125.953 119.800 -0.192 0.000 2.310 104 Q HA 0.402 4.742 4.340 0.000 0.000 0.270 104 Q C -2.765 173.200 176.000 -0.058 0.000 1.025 104 Q CA -2.452 53.173 55.803 -0.297 0.000 0.772 104 Q CB 2.226 30.727 28.738 -0.396 0.000 1.253 104 Q HN 0.212 nan 8.270 nan 0.000 0.450 105 P HA 0.003 nan 4.420 nan 0.000 0.276 105 P C -0.515 176.844 177.300 0.098 0.000 1.230 105 P CA -0.021 63.119 63.100 0.067 0.000 0.776 105 P CB 0.447 32.173 31.700 0.045 0.000 0.888 106 Y N 3.833 124.167 120.300 0.057 0.000 2.165 106 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 106 Y C 0.972 176.911 175.900 0.065 0.000 1.155 106 Y CA 1.826 59.968 58.100 0.070 0.000 1.164 106 Y CB 0.235 38.741 38.460 0.076 0.000 0.978 106 Y HN 0.327 nan 8.280 nan 0.000 0.513 107 K N -1.259 119.256 120.400 0.192 0.000 2.555 107 K HA 0.292 4.612 4.320 0.000 0.000 0.279 107 K C -1.117 175.535 176.600 0.086 0.000 0.986 107 K CA -0.919 55.436 56.287 0.113 0.000 0.880 107 K CB 1.111 33.705 32.500 0.157 0.000 1.474 107 K HN -0.148 nan 8.250 nan 0.000 0.433 108 E N 0.278 120.513 120.200 0.058 0.000 2.465 108 E HA 0.124 4.474 4.350 0.000 0.000 0.260 108 E C 0.615 177.246 176.600 0.051 0.000 0.980 108 E CA 1.676 58.103 56.400 0.045 0.000 0.927 108 E CB 0.469 30.190 29.700 0.034 0.000 0.934 108 E HN 0.854 nan 8.360 nan 0.000 0.459 109 G N 3.424 112.251 108.800 0.045 0.000 3.922 109 G HA2 -0.341 3.619 3.960 0.000 0.000 0.208 109 G HA3 -0.341 3.619 3.960 0.000 0.000 0.208 109 G C 0.334 175.265 174.900 0.052 0.000 1.491 109 G CA -0.255 44.870 45.100 0.043 0.000 1.017 109 G HN 0.558 nan 8.290 nan 0.000 0.603 110 Q N 1.931 121.774 119.800 0.072 0.000 2.771 110 Q HA 0.165 4.505 4.340 0.000 0.000 0.207 110 Q C 0.437 176.490 176.000 0.088 0.000 1.250 110 Q CA 0.060 55.913 55.803 0.083 0.000 0.894 110 Q CB -0.013 28.794 28.738 0.115 0.000 1.733 110 Q HN 0.463 nan 8.270 nan 0.000 0.503 111 D N 0.430 120.870 120.400 0.067 0.000 2.363 111 D HA -0.101 4.539 4.640 0.000 0.000 0.220 111 D C 1.100 177.447 176.300 0.078 0.000 0.994 111 D CA 0.526 54.565 54.000 0.064 0.000 0.890 111 D CB 0.205 41.030 40.800 0.041 0.000 0.906 111 D HN 0.540 nan 8.370 nan 0.000 0.530 112 N N 0.137 118.886 118.700 0.081 0.000 2.336 112 N HA -0.047 4.693 4.740 0.000 0.000 0.189 112 N C -0.071 175.489 175.510 0.083 0.000 1.113 112 N CA 0.084 53.188 53.050 0.089 0.000 0.858 112 N CB 0.507 39.043 38.487 0.082 0.000 0.970 112 N HN -0.120 nan 8.380 nan 0.000 0.471 113 V N 1.864 121.841 119.914 0.105 0.000 2.350 113 V HA 0.399 4.519 4.120 0.000 0.000 0.285 113 V C -0.296 175.913 176.094 0.193 0.000 1.014 113 V CA -0.683 61.691 62.300 0.123 0.000 0.831 113 V CB 1.627 33.510 31.823 0.099 0.000 1.000 113 V HN 0.095 nan 8.190 nan 0.000 0.433 114 L N 6.027 127.382 121.223 0.221 0.000 2.333 114 L HA 0.609 4.949 4.340 0.000 0.000 0.280 114 L C -0.597 176.459 176.870 0.311 0.000 1.004 114 L CA -0.446 54.571 54.840 0.295 0.000 0.820 114 L CB 1.930 44.261 42.059 0.454 0.000 1.247 114 L HN 0.425 nan 8.230 nan 0.000 0.416 115 L N 3.877 125.238 121.223 0.231 0.000 2.334 115 L HA 0.702 5.042 4.340 0.000 0.000 0.275 115 L C -0.617 176.310 176.870 0.096 0.000 1.036 115 L CA -0.822 54.129 54.840 0.184 0.000 0.807 115 L CB 2.214 44.348 42.059 0.125 0.000 1.231 115 L HN 0.272 nan 8.230 nan 0.000 0.438 116 V N 1.417 121.380 119.914 0.082 0.000 2.752 116 V HA 0.870 4.990 4.120 0.000 0.000 0.302 116 V C -0.139 175.944 176.094 -0.018 0.000 1.133 116 V CA 0.100 62.369 62.300 -0.052 0.000 0.919 116 V CB 1.789 33.543 31.823 -0.115 0.000 1.026 116 V HN 1.016 nan 8.190 nan 0.000 0.429 117 G N 6.420 115.190 108.800 -0.049 0.000 2.357 117 G HA2 0.186 4.146 3.960 0.000 0.000 0.643 117 G HA3 0.186 4.146 3.960 0.000 0.000 0.643 117 G C -3.498 171.426 174.900 0.039 0.000 1.358 117 G CA -0.778 44.313 45.100 -0.014 0.000 0.986 117 G HN 0.631 nan 8.290 nan 0.000 0.620 118 P HA 0.671 nan 4.420 nan 0.000 0.285 118 P C -0.525 176.783 177.300 0.012 0.000 1.259 118 P CA -0.362 62.786 63.100 0.080 0.000 0.794 118 P CB 1.064 32.870 31.700 0.175 0.000 0.940 119 L N 5.308 126.538 121.223 0.011 0.000 2.386 119 L HA 0.491 4.831 4.340 0.000 0.000 0.271 119 L C -2.420 174.553 176.870 0.173 0.000 0.993 119 L CA -2.536 52.312 54.840 0.014 0.000 0.819 119 L CB 2.369 44.286 42.059 -0.237 0.000 1.294 119 L HN 0.181 nan 8.230 nan 0.000 0.414 120 P HA 0.013 nan 4.420 nan 0.000 0.263 120 P C 0.678 178.138 177.300 0.267 0.000 1.195 120 P CA 0.143 63.374 63.100 0.219 0.000 0.762 120 P CB 0.880 32.687 31.700 0.178 0.000 0.799 121 G N 3.345 112.311 108.800 0.277 0.000 2.448 121 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 121 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 121 G C 1.100 176.125 174.900 0.207 0.000 1.127 121 G CA 0.239 45.571 45.100 0.387 0.000 0.766 121 G HN 0.494 nan 8.290 nan 0.000 0.552 122 E N 0.201 120.476 120.200 0.126 0.000 2.204 122 E HA -0.153 4.197 4.350 0.000 0.000 0.195 122 E C 2.350 178.919 176.600 -0.051 0.000 0.990 122 E CA 1.059 57.463 56.400 0.007 0.000 0.821 122 E CB -0.055 29.653 29.700 0.013 0.000 0.750 122 E HN 0.625 nan 8.360 nan 0.000 0.477 123 Q N -1.031 118.722 119.800 -0.078 0.000 2.402 123 Q HA 0.066 4.406 4.340 0.000 0.000 0.231 123 Q C 0.437 176.206 176.000 -0.385 0.000 0.888 123 Q CA 0.223 55.856 55.803 -0.282 0.000 0.938 123 Q CB 0.458 28.923 28.738 -0.454 0.000 1.086 123 Q HN 0.301 nan 8.270 nan 0.000 0.543 124 Y N 1.281 121.613 120.300 0.054 0.000 2.801 124 Y HA 0.170 4.720 4.550 0.000 0.000 0.318 124 Y C 1.555 177.507 175.900 0.086 0.000 1.073 124 Y CA -0.452 57.684 58.100 0.061 0.000 1.360 124 Y CB 0.590 39.081 38.460 0.051 0.000 1.220 124 Y HN 0.047 nan 8.280 nan 0.000 0.536 125 Q N 1.348 121.235 119.800 0.145 0.000 2.197 125 Q HA -0.180 4.160 4.340 0.000 0.000 0.207 125 Q C 0.371 176.455 176.000 0.139 0.000 0.984 125 Q CA 1.404 57.282 55.803 0.124 0.000 0.869 125 Q CB 0.081 28.832 28.738 0.023 0.000 0.906 125 Q HN 0.698 nan 8.270 nan 0.000 0.426 126 E N -0.504 119.782 120.200 0.144 0.000 2.248 126 E HA 0.598 4.948 4.350 0.000 0.000 0.267 126 E C -1.042 175.699 176.600 0.234 0.000 0.877 126 E CA -0.485 56.013 56.400 0.164 0.000 0.759 126 E CB 1.707 31.478 29.700 0.119 0.000 1.182 126 E HN -0.057 nan 8.360 nan 0.000 0.418 127 I N 2.556 123.283 120.570 0.261 0.000 2.474 127 I HA 0.311 4.481 4.170 0.000 0.000 0.294 127 I C -0.835 175.495 176.117 0.355 0.000 1.005 127 I CA -1.356 60.118 61.300 0.291 0.000 1.113 127 I CB 2.168 40.324 38.000 0.261 0.000 1.289 127 I HN 0.408 nan 8.210 nan 0.000 0.436 128 V N 6.460 126.555 119.914 0.303 0.000 2.357 128 V HA 0.341 4.461 4.120 0.000 0.000 0.284 128 V C -0.559 175.744 176.094 0.348 0.000 1.018 128 V CA -0.496 61.996 62.300 0.320 0.000 0.841 128 V CB 0.965 32.912 31.823 0.206 0.000 0.991 128 V HN 0.336 nan 8.190 nan 0.000 0.437 129 F N 6.877 126.891 119.950 0.107 0.000 2.411 129 F HA 0.464 4.991 4.527 0.000 0.000 0.355 129 F C -2.090 173.545 175.800 -0.275 0.000 1.117 129 F CA -3.037 54.896 58.000 -0.112 0.000 1.139 129 F CB 1.184 40.102 39.000 -0.137 0.000 1.120 129 F HN 0.301 nan 8.300 nan 0.000 0.493 130 P HA 0.180 nan 4.420 nan 0.000 0.280 130 P C -0.701 176.388 177.300 -0.351 0.000 1.386 130 P CA -0.117 62.831 63.100 -0.253 0.000 0.899 130 P CB 1.281 32.864 31.700 -0.195 0.000 1.098 131 V N 5.448 125.078 119.914 -0.472 0.000 2.715 131 V HA 0.668 4.788 4.120 0.000 0.000 0.310 131 V C -1.259 174.625 176.094 -0.349 0.000 1.054 131 V CA -1.296 60.726 62.300 -0.464 0.000 0.928 131 V CB 2.027 33.515 31.823 -0.558 0.000 1.007 131 V HN 0.259 nan 8.190 nan 0.000 0.437 132 L N 6.196 127.356 121.223 -0.106 0.000 2.319 132 L HA 0.720 5.060 4.340 0.000 0.000 0.281 132 L C 0.268 177.135 176.870 -0.005 0.000 1.005 132 L CA 0.186 55.020 54.840 -0.010 0.000 0.828 132 L CB 1.727 43.758 42.059 -0.046 0.000 1.227 132 L HN 0.967 nan 8.230 nan 0.000 0.415 133 S N 6.086 121.812 115.700 0.042 0.000 2.576 133 S HA 0.575 5.045 4.470 0.000 0.000 0.276 133 S C -2.357 172.003 174.600 -0.400 0.000 1.339 133 S CA -0.867 57.120 58.200 -0.355 0.000 1.039 133 S CB 0.315 63.406 63.200 -0.181 0.000 0.902 133 S HN 0.647 nan 8.310 nan 0.000 0.516 134 P HA 0.289 nan 4.420 nan 0.000 0.277 134 P C -0.969 176.161 177.300 -0.282 0.000 1.271 134 P CA -0.621 62.248 63.100 -0.384 0.000 0.795 134 P CB 0.335 31.786 31.700 -0.416 0.000 1.101 135 N N 0.144 118.711 118.700 -0.221 0.000 2.623 135 N HA 0.285 5.025 4.740 0.000 0.000 0.256 135 N C -2.082 173.290 175.510 -0.231 0.000 1.045 135 N CA -2.545 50.395 53.050 -0.183 0.000 0.863 135 N CB 0.533 38.958 38.487 -0.103 0.000 1.182 135 N HN 0.014 nan 8.380 nan 0.000 0.523 136 P HA -0.103 nan 4.420 nan 0.000 0.218 136 P C 0.788 177.956 177.300 -0.220 0.000 1.146 136 P CA 1.377 64.214 63.100 -0.438 0.000 0.813 136 P CB 0.319 31.451 31.700 -0.946 0.000 0.778 137 T N -1.958 112.531 114.554 -0.108 0.000 2.915 137 T HA -0.088 4.263 4.350 0.000 0.000 0.269 137 T C 1.600 176.276 174.700 -0.041 0.000 1.071 137 T CA 1.955 64.043 62.100 -0.021 0.000 1.132 137 T CB -0.703 68.187 68.868 0.036 0.000 0.878 137 T HN 0.347 nan 8.240 nan 0.000 0.479 138 T N -2.043 112.470 114.554 -0.068 0.000 2.975 138 T HA 0.178 4.528 4.350 0.000 0.000 0.257 138 T C 0.028 174.683 174.700 -0.076 0.000 1.003 138 T CA -0.316 61.750 62.100 -0.057 0.000 0.932 138 T CB 0.329 69.169 68.868 -0.047 0.000 1.087 138 T HN 0.071 nan 8.240 nan 0.000 0.512 139 D N 1.219 121.551 120.400 -0.113 0.000 2.464 139 D HA 0.345 4.985 4.640 0.000 0.000 0.243 139 D C 0.761 176.964 176.300 -0.162 0.000 1.104 139 D CA -0.530 53.397 54.000 -0.122 0.000 0.883 139 D CB 1.628 42.349 40.800 -0.131 0.000 1.050 139 D HN 0.082 nan 8.370 nan 0.000 0.524 140 K N 2.304 122.630 120.400 -0.124 0.000 2.442 140 K HA -0.086 4.234 4.320 0.000 0.000 0.199 140 K C 0.912 177.383 176.600 -0.215 0.000 1.044 140 K CA 0.858 57.063 56.287 -0.136 0.000 0.941 140 K CB 0.031 32.491 32.500 -0.066 0.000 0.759 140 K HN 0.535 nan 8.250 nan 0.000 0.472 141 N N -0.155 118.424 118.700 -0.201 0.000 2.401 141 N HA 0.087 4.827 4.740 0.000 0.000 0.264 141 N C -0.798 174.559 175.510 -0.255 0.000 1.238 141 N CA -0.371 52.556 53.050 -0.206 0.000 0.889 141 N CB 0.542 38.999 38.487 -0.050 0.000 1.196 141 N HN -0.086 nan 8.380 nan 0.000 0.511 142 I N 1.541 121.874 120.570 -0.395 0.000 2.465 142 I HA 0.326 4.496 4.170 0.000 0.000 0.291 142 I C -0.759 175.067 176.117 -0.485 0.000 1.014 142 I CA -0.510 60.599 61.300 -0.318 0.000 1.093 142 I CB 1.540 39.379 38.000 -0.269 0.000 1.267 142 I HN 0.195 nan 8.210 nan 0.000 0.431 143 H N 4.609 123.644 119.070 -0.058 0.000 2.569 143 H HA 0.487 5.043 4.556 0.000 0.000 0.357 143 H C -0.596 174.750 175.328 0.031 0.000 1.153 143 H CA -0.436 55.596 56.048 -0.027 0.000 1.193 143 H CB 1.697 31.517 29.762 0.097 0.000 1.602 143 H HN 0.275 nan 8.280 nan 0.000 0.523 144 F N 1.104 121.207 119.950 0.255 0.000 2.545 144 F HA 0.383 4.910 4.527 0.000 0.000 0.348 144 F C 1.423 177.325 175.800 0.169 0.000 1.163 144 F CA 1.635 59.755 58.000 0.200 0.000 1.331 144 F CB 0.531 39.598 39.000 0.112 0.000 1.138 144 F HN 0.768 nan 8.300 nan 0.000 0.602 145 G N 1.637 110.609 108.800 0.287 0.000 2.368 145 G HA2 0.102 4.062 3.960 0.000 0.000 0.302 145 G HA3 0.102 4.062 3.960 0.000 0.000 0.302 145 G C -1.894 172.800 174.900 -0.343 0.000 1.329 145 G CA -1.268 43.783 45.100 -0.081 0.000 0.935 145 G HN 0.591 nan 8.290 nan 0.000 0.590 146 K N -0.163 119.966 120.400 -0.452 0.000 2.205 146 K HA 0.652 4.972 4.320 0.000 0.000 0.279 146 K C -1.170 175.028 176.600 -0.672 0.000 1.027 146 K CA -0.365 55.699 56.287 -0.372 0.000 0.932 146 K CB 0.542 32.918 32.500 -0.208 0.000 1.032 146 K HN 0.456 nan 8.250 nan 0.000 0.466 147 Y N 0.809 121.085 120.300 -0.040 0.000 2.512 147 Y HA 0.437 4.987 4.550 0.000 0.000 0.348 147 Y C 0.095 175.905 175.900 -0.150 0.000 0.990 147 Y CA -1.230 56.824 58.100 -0.078 0.000 1.033 147 Y CB 1.993 40.402 38.460 -0.084 0.000 1.259 147 Y HN 0.620 nan 8.280 nan 0.000 0.461 148 A N 2.962 125.776 122.820 -0.010 0.000 2.366 148 A HA 0.712 5.032 4.320 0.000 0.000 0.249 148 A C -0.658 176.731 177.584 -0.325 0.000 1.084 148 A CA -0.121 51.794 52.037 -0.203 0.000 0.794 148 A CB 0.127 18.968 19.000 -0.264 0.000 1.034 148 A HN 0.680 nan 8.150 nan 0.000 0.491 149 I N 1.375 121.680 120.570 -0.443 0.000 2.619 149 I HA 0.330 4.500 4.170 0.000 0.000 0.292 149 I C -0.933 174.890 176.117 -0.490 0.000 1.100 149 I CA -0.526 60.528 61.300 -0.410 0.000 1.043 149 I CB 2.052 39.901 38.000 -0.251 0.000 1.239 149 I HN 0.671 nan 8.210 nan 0.000 0.420 150 H N 5.528 124.552 119.070 -0.077 0.000 2.572 150 H HA 0.630 5.186 4.556 0.000 0.000 0.359 150 H C -1.275 174.012 175.328 -0.069 0.000 1.134 150 H CA -0.791 55.220 56.048 -0.061 0.000 1.187 150 H CB 3.079 32.813 29.762 -0.046 0.000 1.597 150 H HN 0.332 nan 8.280 nan 0.000 0.524 151 L N 1.129 122.388 121.223 0.060 0.000 2.410 151 L HA 0.658 4.998 4.340 0.000 0.000 0.270 151 L C -0.483 176.386 176.870 -0.003 0.000 0.983 151 L CA -0.279 54.562 54.840 0.002 0.000 0.822 151 L CB 2.103 44.129 42.059 -0.055 0.000 1.285 151 L HN 0.742 nan 8.230 nan 0.000 0.409 152 G N 3.527 112.351 108.800 0.040 0.000 2.557 152 G HA2 0.780 4.740 3.960 0.000 0.000 0.310 152 G HA3 0.780 4.740 3.960 0.000 0.000 0.310 152 G C -1.471 173.433 174.900 0.006 0.000 1.328 152 G CA -0.118 44.988 45.100 0.010 0.000 0.945 152 G HN 0.945 nan 8.290 nan 0.000 0.494 153 A N 2.608 125.274 122.820 -0.256 0.000 2.374 153 A HA 0.842 5.162 4.320 0.000 0.000 0.317 153 A C -0.500 177.034 177.584 -0.083 0.000 1.094 153 A CA -0.961 51.028 52.037 -0.081 0.000 0.765 153 A CB 1.779 20.745 19.000 -0.056 0.000 1.268 153 A HN 0.730 nan 8.150 nan 0.000 0.438 154 N N 1.009 119.733 118.700 0.039 0.000 2.242 154 N HA 0.502 5.242 4.740 0.000 0.000 0.292 154 N C -1.306 174.182 175.510 -0.037 0.000 1.125 154 N CA -0.557 52.500 53.050 0.012 0.000 0.783 154 N CB 1.861 40.273 38.487 -0.126 0.000 1.558 154 N HN 0.805 nan 8.380 nan 0.000 0.472 155 R N 1.919 122.385 120.500 -0.058 0.000 2.686 155 R HA 0.748 5.088 4.340 0.000 0.000 0.283 155 R C -0.248 175.987 176.300 -0.109 0.000 0.978 155 R CA -0.269 55.746 56.100 -0.142 0.000 0.897 155 R CB 0.404 30.491 30.300 -0.355 0.000 1.192 155 R HN 0.669 nan 8.270 nan 0.000 0.457 156 G N 2.525 111.272 108.800 -0.088 0.000 2.650 156 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 156 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 156 G C -0.947 173.998 174.900 0.076 0.000 1.205 156 G CA -0.936 44.145 45.100 -0.030 0.000 0.781 156 G HN 0.704 nan 8.290 nan 0.000 0.648 157 R N 0.284 120.793 120.500 0.014 0.000 2.678 157 R HA 0.328 4.668 4.340 0.000 0.000 0.264 157 R C 1.291 177.478 176.300 -0.189 0.000 0.995 157 R CA 0.723 56.789 56.100 -0.057 0.000 1.098 157 R CB -0.048 30.218 30.300 -0.056 0.000 0.949 157 R HN 1.091 nan 8.270 nan 0.000 0.422 158 G N 0.643 109.131 108.800 -0.520 0.000 2.531 158 G HA2 0.183 4.143 3.960 0.000 0.000 0.281 158 G HA3 0.183 4.143 3.960 0.000 0.000 0.281 158 G C 0.081 174.663 174.900 -0.530 0.000 1.382 158 G CA -0.250 44.296 45.100 -0.923 0.000 1.045 158 G HN 0.448 nan 8.290 nan 0.000 0.533 159 Q N -1.548 117.964 119.800 -0.480 0.000 2.391 159 Q HA 0.371 4.711 4.340 0.000 0.000 0.243 159 Q C 0.282 176.067 176.000 -0.357 0.000 0.874 159 Q CA 0.464 56.062 55.803 -0.343 0.000 0.950 159 Q CB 0.790 29.381 28.738 -0.245 0.000 1.103 159 Q HN 0.441 nan 8.270 nan 0.000 0.544 160 I N 0.768 121.108 120.570 -0.385 0.000 2.499 160 I HA 0.292 4.462 4.170 0.000 0.000 0.288 160 I C -0.965 174.909 176.117 -0.405 0.000 1.048 160 I CA -1.143 59.962 61.300 -0.325 0.000 1.062 160 I CB 1.462 39.345 38.000 -0.196 0.000 1.238 160 I HN -0.011 nan 8.210 nan 0.000 0.426 161 Y N 6.448 126.590 120.300 -0.262 0.000 2.379 161 Y HA 0.114 4.664 4.550 0.000 0.000 0.337 161 Y C -1.308 174.312 175.900 -0.466 0.000 1.238 161 Y CA -1.113 56.721 58.100 -0.444 0.000 1.405 161 Y CB 0.190 38.438 38.460 -0.353 0.000 1.310 161 Y HN 0.442 nan 8.280 nan 0.000 0.569 162 P HA -0.191 nan 4.420 nan 0.000 0.219 162 P C 1.488 178.629 177.300 -0.264 0.000 1.146 162 P CA 2.177 65.004 63.100 -0.454 0.000 0.808 162 P CB -0.151 31.133 31.700 -0.693 0.000 0.779 163 T N -4.344 110.082 114.554 -0.214 0.000 2.849 163 T HA -0.018 4.332 4.350 0.000 0.000 0.270 163 T C 1.682 176.327 174.700 -0.092 0.000 1.066 163 T CA 1.552 63.573 62.100 -0.131 0.000 1.130 163 T CB -1.154 67.647 68.868 -0.111 0.000 0.864 163 T HN 0.271 nan 8.240 nan 0.000 0.481 164 G N 1.368 110.118 108.800 -0.084 0.000 2.184 164 G HA2 -0.174 3.786 3.960 0.000 0.000 0.206 164 G HA3 -0.174 3.786 3.960 0.000 0.000 0.206 164 G C -0.208 174.673 174.900 -0.031 0.000 0.995 164 G CA 0.031 45.093 45.100 -0.063 0.000 0.651 164 G HN 0.970 nan 8.290 nan 0.000 0.511 165 E N 1.168 121.372 120.200 0.006 0.000 2.283 165 E HA 0.646 4.996 4.350 0.000 0.000 0.271 165 E C -0.016 176.626 176.600 0.070 0.000 1.031 165 E CA -1.037 55.388 56.400 0.042 0.000 0.868 165 E CB 1.388 31.121 29.700 0.054 0.000 1.094 165 E HN 0.064 nan 8.360 nan 0.000 0.401 166 K N 1.203 121.636 120.400 0.055 0.000 2.286 166 K HA 0.031 4.351 4.320 0.000 0.000 0.256 166 K C 0.617 177.285 176.600 0.113 0.000 0.999 166 K CA 0.148 56.444 56.287 0.015 0.000 0.908 166 K CB 0.898 33.392 32.500 -0.010 0.000 0.981 166 K HN 0.780 nan 8.250 nan 0.000 0.500 167 S N 0.035 115.740 115.700 0.008 0.000 3.997 167 S HA 0.123 4.593 4.470 0.000 0.000 0.204 167 S C 0.776 175.509 174.600 0.221 0.000 1.001 167 S CA 0.121 58.366 58.200 0.076 0.000 1.662 167 S CB 0.294 63.330 63.200 -0.273 0.000 0.765 167 S HN 0.768 nan 8.310 nan 0.000 0.681 168 N N -0.301 118.497 118.700 0.163 0.000 1.986 168 N HA 0.072 4.812 4.740 0.000 0.000 0.227 168 N C -0.216 175.397 175.510 0.171 0.000 1.387 168 N CA -0.108 53.107 53.050 0.275 0.000 0.810 168 N CB -0.627 37.996 38.487 0.227 0.000 1.140 168 N HN 0.460 nan 8.380 nan 0.000 0.504 169 N N 1.136 119.862 118.700 0.044 0.000 2.295 169 N HA 0.058 4.798 4.740 0.000 0.000 0.221 169 N C -0.640 174.852 175.510 -0.029 0.000 1.129 169 N CA -0.094 52.961 53.050 0.008 0.000 0.836 169 N CB -0.061 38.401 38.487 -0.040 0.000 1.040 169 N HN 0.417 nan 8.380 nan 0.000 0.494 170 N N -1.761 116.911 118.700 -0.047 0.000 3.294 170 N HA 0.388 5.128 4.740 0.000 0.000 0.355 170 N C -0.636 174.802 175.510 -0.119 0.000 1.497 170 N CA -0.791 52.182 53.050 -0.128 0.000 0.707 170 N CB 0.275 38.619 38.487 -0.239 0.000 1.732 170 N HN -0.174 nan 8.380 nan 0.000 0.640 171 V N -3.616 116.175 119.914 -0.206 0.000 2.966 171 V HA 0.725 4.845 4.120 0.000 0.000 0.317 171 V C -1.088 174.807 176.094 -0.333 0.000 1.070 171 V CA -0.826 61.411 62.300 -0.106 0.000 1.008 171 V CB 0.697 32.489 31.823 -0.051 0.000 1.070 171 V HN 0.491 nan 8.190 nan 0.000 0.457 172 F N 1.698 121.649 119.950 0.000 0.000 2.496 172 F HA 0.567 5.094 4.527 0.000 0.000 0.341 172 F C 1.131 176.932 175.800 0.002 0.000 1.134 172 F CA -0.119 57.883 58.000 0.004 0.000 0.968 172 F CB 1.660 40.668 39.000 0.014 0.000 1.205 172 F HN 0.979 nan 8.300 nan 0.000 0.436 173 T N 0.313 114.926 114.554 0.098 0.000 3.244 173 T HA 0.494 4.844 4.350 0.000 0.000 0.422 173 T C 0.297 175.048 174.700 0.084 0.000 1.121 173 T CA -0.148 61.990 62.100 0.064 0.000 1.112 173 T CB 0.306 69.190 68.868 0.026 0.000 1.369 173 T HN 0.685 nan 8.240 nan 0.000 0.513 174 A N -0.578 122.274 122.820 0.054 0.000 2.355 174 A HA 0.664 4.984 4.320 0.000 0.000 0.317 174 A C 1.401 179.010 177.584 0.041 0.000 1.094 174 A CA -0.130 51.936 52.037 0.049 0.000 0.764 174 A CB 1.604 20.625 19.000 0.033 0.000 1.230 174 A HN 0.816 nan 8.150 nan 0.000 0.448 175 S N 0.737 116.462 115.700 0.042 0.000 2.359 175 S HA 0.177 4.647 4.470 0.000 0.000 0.224 175 S C 0.898 175.513 174.600 0.024 0.000 1.035 175 S CA 1.919 60.140 58.200 0.035 0.000 1.018 175 S CB -0.212 63.008 63.200 0.033 0.000 0.876 175 S HN 1.805 nan 8.310 nan 0.000 0.448 176 A N -0.799 122.033 122.820 0.020 0.000 2.602 176 A HA 0.616 4.936 4.320 0.000 0.000 0.290 176 A C -0.527 177.065 177.584 0.013 0.000 1.114 176 A CA -0.687 51.359 52.037 0.015 0.000 0.683 176 A CB 0.740 19.747 19.000 0.012 0.000 1.281 176 A HN 0.198 nan 8.150 nan 0.000 0.416 177 T N 0.798 115.358 114.554 0.010 0.000 2.901 177 T HA 0.571 4.921 4.350 0.000 0.000 0.301 177 T C 0.649 175.354 174.700 0.008 0.000 1.012 177 T CA 0.944 63.049 62.100 0.009 0.000 1.135 177 T CB 0.822 69.694 68.868 0.007 0.000 0.936 177 T HN 1.978 nan 8.240 nan 0.000 0.539 178 G N 2.060 110.864 108.800 0.008 0.000 2.368 178 G HA2 0.405 4.365 3.960 0.000 0.000 0.269 178 G HA3 0.405 4.365 3.960 0.000 0.000 0.269 178 G C -1.065 173.839 174.900 0.007 0.000 1.291 178 G CA -0.805 44.299 45.100 0.007 0.000 0.903 178 G HN 0.722 nan 8.290 nan 0.000 0.483 179 T N 0.269 114.827 114.554 0.007 0.000 2.918 179 T HA 0.641 4.991 4.350 0.000 0.000 0.286 179 T C -0.233 174.471 174.700 0.007 0.000 1.026 179 T CA -0.263 61.841 62.100 0.006 0.000 1.031 179 T CB 1.999 70.870 68.868 0.005 0.000 1.046 179 T HN 0.626 nan 8.240 nan 0.000 0.479 180 I N 1.733 122.306 120.570 0.006 0.000 2.342 180 I HA 0.258 4.428 4.170 0.000 0.000 0.291 180 I C 0.828 176.949 176.117 0.006 0.000 1.010 180 I CA 0.122 61.426 61.300 0.007 0.000 1.308 180 I CB 1.139 39.142 38.000 0.006 0.000 1.400 180 I HN 0.680 nan 8.210 nan 0.000 0.488 181 T N 5.552 120.111 114.554 0.008 0.000 3.252 181 T HA 0.157 4.507 4.350 0.000 0.000 0.233 181 T C 0.230 174.935 174.700 0.008 0.000 0.975 181 T CA 0.155 62.260 62.100 0.007 0.000 1.318 181 T CB 0.115 68.988 68.868 0.007 0.000 1.014 181 T HN 0.432 nan 8.240 nan 0.000 0.418 182 K N 0.508 120.914 120.400 0.011 0.000 2.375 182 K HA 0.653 4.973 4.320 0.000 0.000 0.249 182 K C -1.860 174.752 176.600 0.019 0.000 0.942 182 K CA -0.657 55.638 56.287 0.014 0.000 0.806 182 K CB 1.450 33.957 32.500 0.013 0.000 1.227 182 K HN 0.153 nan 8.250 nan 0.000 0.430 183 I N 3.319 123.904 120.570 0.025 0.000 2.466 183 I HA 0.349 4.519 4.170 0.000 0.000 0.279 183 I C -0.343 175.810 176.117 0.059 0.000 1.033 183 I CA -0.598 60.727 61.300 0.041 0.000 1.123 183 I CB 1.695 39.716 38.000 0.034 0.000 1.237 183 I HN 0.643 nan 8.210 nan 0.000 0.460 184 A N 5.511 128.365 122.820 0.056 0.000 2.248 184 A HA 0.892 5.212 4.320 0.000 0.000 0.316 184 A C -0.224 177.398 177.584 0.065 0.000 1.101 184 A CA -0.571 51.496 52.037 0.050 0.000 0.875 184 A CB 0.942 19.954 19.000 0.019 0.000 1.207 184 A HN 0.730 nan 8.150 nan 0.000 0.504 185 K N 0.480 120.885 120.400 0.009 0.000 2.992 185 K HA 0.473 4.793 4.320 0.000 0.000 0.178 185 K C -0.811 175.694 176.600 -0.159 0.000 1.122 185 K CA -0.351 55.868 56.287 -0.113 0.000 0.926 185 K CB 0.522 32.954 32.500 -0.113 0.000 1.121 185 K HN 0.407 nan 8.250 nan 0.000 0.610 186 E N 2.318 122.446 120.200 -0.121 0.000 2.494 186 E HA -0.050 4.300 4.350 0.000 0.000 0.262 186 E C -0.368 176.156 176.600 -0.125 0.000 1.294 186 E CA 0.570 56.912 56.400 -0.097 0.000 1.062 186 E CB 0.356 30.016 29.700 -0.067 0.000 0.982 186 E HN 0.650 nan 8.360 nan 0.000 0.495 187 E N -0.029 120.120 120.200 -0.084 0.000 2.829 187 E HA 0.114 4.464 4.350 0.000 0.000 0.369 187 E C -1.380 175.193 176.600 -0.045 0.000 1.097 187 E CA -0.531 55.822 56.400 -0.080 0.000 0.822 187 E CB -0.149 29.498 29.700 -0.089 0.000 1.502 187 E HN 0.160 nan 8.360 nan 0.000 0.387 188 D N 2.553 122.939 120.400 -0.023 0.000 2.586 188 D HA -0.071 4.569 4.640 0.000 0.000 0.234 188 D C 0.694 177.009 176.300 0.025 0.000 1.132 188 D CA 0.517 54.526 54.000 0.014 0.000 0.860 188 D CB 0.868 41.690 40.800 0.037 0.000 1.159 188 D HN 0.407 nan 8.370 nan 0.000 0.490 189 E N 1.096 121.311 120.200 0.025 0.000 2.483 189 E HA -0.201 4.149 4.350 0.000 0.000 0.207 189 E C 0.184 176.712 176.600 -0.121 0.000 1.117 189 E CA 1.199 57.581 56.400 -0.030 0.000 0.915 189 E CB -0.120 29.588 29.700 0.014 0.000 0.862 189 E HN 0.593 nan 8.360 nan 0.000 0.600 190 Y N -2.774 117.514 120.300 -0.019 0.000 3.260 190 Y HA 0.271 4.821 4.550 0.000 0.000 0.202 190 Y C 1.511 177.400 175.900 -0.019 0.000 0.962 190 Y CA 0.146 58.237 58.100 -0.016 0.000 1.582 190 Y CB 0.014 38.466 38.460 -0.013 0.000 1.478 190 Y HN -0.055 nan 8.280 nan 0.000 0.384 191 G N 2.737 111.623 108.800 0.144 0.000 2.469 191 G HA2 0.064 4.024 3.960 0.000 0.000 0.293 191 G HA3 0.064 4.024 3.960 0.000 0.000 0.293 191 G C -0.164 174.741 174.900 0.008 0.000 0.982 191 G CA -0.250 44.887 45.100 0.061 0.000 1.401 191 G HN 0.106 nan 8.290 nan 0.000 0.453 192 N N 0.489 119.188 118.700 -0.002 0.000 2.119 192 N HA -0.127 4.613 4.740 0.000 0.000 0.211 192 N C 1.192 176.652 175.510 -0.084 0.000 1.334 192 N CA -0.225 52.802 53.050 -0.038 0.000 0.880 192 N CB 0.260 38.733 38.487 -0.024 0.000 1.067 192 N HN 0.220 nan 8.380 nan 0.000 0.436 193 V N 0.805 120.640 119.914 -0.131 0.000 2.902 193 V HA -0.162 3.958 4.120 0.000 0.000 0.297 193 V C 0.715 176.639 176.094 -0.283 0.000 1.230 193 V CA 1.163 63.308 62.300 -0.258 0.000 1.344 193 V CB -0.164 31.442 31.823 -0.362 0.000 0.889 193 V HN 0.554 nan 8.190 nan 0.000 0.515 194 K N 4.362 124.550 120.400 -0.353 0.000 2.984 194 K HA 0.267 4.587 4.320 0.000 0.000 0.211 194 K C -1.247 175.225 176.600 -0.214 0.000 1.174 194 K CA -0.558 55.584 56.287 -0.242 0.000 0.978 194 K CB 0.851 33.272 32.500 -0.132 0.000 1.212 194 K HN 0.570 nan 8.250 nan 0.000 0.589 195 Y N 1.405 121.667 120.300 -0.063 0.000 2.969 195 Y HA -0.159 4.391 4.550 0.000 0.000 0.339 195 Y C 0.815 176.677 175.900 -0.064 0.000 1.272 195 Y CA 0.550 58.618 58.100 -0.054 0.000 1.577 195 Y CB 0.254 38.684 38.460 -0.051 0.000 1.234 195 Y HN 0.243 nan 8.280 nan 0.000 0.590 196 Q N 2.562 122.413 119.800 0.084 0.000 2.330 196 Q HA 0.580 4.921 4.340 0.000 0.000 0.269 196 Q C -1.172 174.851 176.000 0.039 0.000 1.022 196 Q CA -0.853 54.971 55.803 0.035 0.000 0.796 196 Q CB 2.515 31.257 28.738 0.007 0.000 1.271 196 Q HN 0.495 nan 8.270 nan 0.000 0.450 197 V N 1.304 121.234 119.914 0.026 0.000 2.732 197 V HA 0.619 4.739 4.120 0.000 0.000 0.310 197 V C -0.121 175.983 176.094 0.017 0.000 1.053 197 V CA -0.653 61.660 62.300 0.022 0.000 0.957 197 V CB 1.839 33.673 31.823 0.019 0.000 1.018 197 V HN 0.897 nan 8.190 nan 0.000 0.452 198 S N 2.233 117.942 115.700 0.015 0.000 2.548 198 S HA 0.842 5.312 4.470 0.000 0.000 0.286 198 S C -0.651 173.956 174.600 0.012 0.000 1.098 198 S CA -0.744 57.463 58.200 0.012 0.000 0.930 198 S CB 1.896 65.103 63.200 0.011 0.000 1.070 198 S HN 0.480 nan 8.310 nan 0.000 0.480 199 I N 0.877 121.453 120.570 0.011 0.000 4.412 199 I HA 0.618 4.788 4.170 0.000 0.000 0.217 199 I C 0.330 176.452 176.117 0.008 0.000 1.248 199 I CA -1.160 60.147 61.300 0.010 0.000 1.427 199 I CB 0.504 38.511 38.000 0.012 0.000 1.430 199 I HN 0.803 nan 8.210 nan 0.000 0.486 200 Q N -1.002 118.803 119.800 0.008 0.000 2.614 200 Q HA 0.013 4.353 4.340 0.000 0.000 0.304 200 Q C -1.129 174.874 176.000 0.006 0.000 0.793 200 Q CA -0.178 55.629 55.803 0.006 0.000 1.004 200 Q CB -0.594 28.147 28.738 0.006 0.000 1.394 200 Q HN 0.771 nan 8.270 nan 0.000 0.479 201 T N 0.593 115.150 114.554 0.005 0.000 0.541 201 T HA -0.167 4.183 4.350 0.000 0.000 0.774 201 T C -0.086 174.616 174.700 0.004 0.000 0.992 201 T CA 1.122 63.224 62.100 0.004 0.000 4.077 201 T CB -0.725 68.145 68.868 0.004 0.000 2.303 201 T HN 0.941 nan 8.240 nan 0.000 0.398 202 D N -0.509 119.893 120.400 0.004 0.000 3.685 202 D HA -0.196 4.444 4.640 0.000 0.000 0.152 202 D C 0.801 177.103 176.300 0.003 0.000 0.966 202 D CA 2.079 56.081 54.000 0.003 0.000 1.085 202 D CB -1.517 39.285 40.800 0.003 0.000 0.521 202 D HN 1.317 nan 8.370 nan 0.000 0.543 203 S N 1.231 116.933 115.700 0.003 0.000 3.455 203 S HA 0.458 4.928 4.470 0.000 0.000 0.288 203 S C 1.198 175.800 174.600 0.003 0.000 1.231 203 S CA 0.630 58.832 58.200 0.003 0.000 1.031 203 S CB -0.145 63.057 63.200 0.003 0.000 1.570 203 S HN 1.179 nan 8.310 nan 0.000 0.519 204 G N 2.550 111.352 108.800 0.003 0.000 2.652 204 G HA2 -0.326 3.634 3.960 0.000 0.000 0.318 204 G HA3 -0.326 3.634 3.960 0.000 0.000 0.318 204 G C -0.091 174.812 174.900 0.004 0.000 1.295 204 G CA 0.342 45.444 45.100 0.003 0.000 0.999 204 G HN 1.250 nan 8.290 nan 0.000 0.548 205 K N -2.778 117.625 120.400 0.004 0.000 6.403 205 K HA 0.005 4.325 4.320 0.000 0.000 0.612 205 K C -0.302 176.301 176.600 0.006 0.000 2.544 205 K CA 0.669 56.960 56.287 0.005 0.000 1.989 205 K CB -1.335 31.169 32.500 0.006 0.000 2.658 205 K HN 1.137 nan 8.250 nan 0.000 0.189 206 T N 0.026 114.583 114.554 0.006 0.000 4.048 206 T HA 0.118 4.468 4.350 0.000 0.000 0.321 206 T C -0.051 174.653 174.700 0.007 0.000 0.890 206 T CA 0.192 62.296 62.100 0.006 0.000 0.950 206 T CB 0.222 69.093 68.868 0.005 0.000 1.150 206 T HN 0.482 nan 8.240 nan 0.000 0.557 207 V N 0.360 120.279 119.914 0.009 0.000 3.237 207 V HA 0.731 4.851 4.120 0.000 0.000 0.305 207 V C 0.275 176.376 176.094 0.011 0.000 1.096 207 V CA -0.409 61.897 62.300 0.010 0.000 1.130 207 V CB 0.824 32.655 31.823 0.013 0.000 1.048 207 V HN 0.079 nan 8.190 nan 0.000 0.484 208 V N 1.091 121.012 119.914 0.012 0.000 2.962 208 V HA 0.560 4.680 4.120 0.000 0.000 0.313 208 V C -1.264 174.839 176.094 0.015 0.000 1.099 208 V CA -0.570 61.737 62.300 0.012 0.000 0.971 208 V CB 2.109 33.937 31.823 0.008 0.000 1.028 208 V HN 1.019 nan 8.190 nan 0.000 0.430 209 D N 1.183 121.592 120.400 0.015 0.000 2.492 209 D HA 0.507 5.147 4.640 0.000 0.000 0.248 209 D C -0.523 175.771 176.300 -0.011 0.000 1.101 209 D CA -0.128 53.881 54.000 0.015 0.000 0.840 209 D CB 2.050 42.869 40.800 0.032 0.000 1.209 209 D HN 0.485 nan 8.370 nan 0.000 0.524 210 T N 2.132 116.667 114.554 -0.031 0.000 2.743 210 T HA 0.514 4.865 4.350 0.000 0.000 0.292 210 T C 0.150 174.744 174.700 -0.176 0.000 0.972 210 T CA -0.555 61.503 62.100 -0.069 0.000 0.967 210 T CB 0.261 69.100 68.868 -0.048 0.000 0.926 210 T HN 0.310 nan 8.240 nan 0.000 0.459 211 I N 2.770 123.204 120.570 -0.226 0.000 2.389 211 I HA 0.609 4.779 4.170 0.000 0.000 0.288 211 I C -2.969 172.961 176.117 -0.311 0.000 0.999 211 I CA -2.873 58.126 61.300 -0.502 0.000 1.129 211 I CB 1.201 38.911 38.000 -0.482 0.000 1.288 211 I HN 0.243 nan 8.210 nan 0.000 0.444 212 P HA 0.140 nan 4.420 nan 0.000 0.270 212 P C -0.714 176.572 177.300 -0.023 0.000 1.221 212 P CA -0.160 62.866 63.100 -0.124 0.000 0.788 212 P CB 0.373 32.047 31.700 -0.043 0.000 0.904 213 A N 1.225 124.053 122.820 0.014 0.000 2.310 213 A HA 0.571 4.891 4.320 0.000 0.000 0.300 213 A C 1.030 178.676 177.584 0.103 0.000 1.269 213 A CA 0.689 52.770 52.037 0.074 0.000 0.909 213 A CB -0.837 18.163 19.000 -0.001 0.000 1.144 213 A HN 0.716 nan 8.150 nan 0.000 0.540 214 G N 3.236 112.119 108.800 0.138 0.000 4.203 214 G HA2 0.089 4.049 3.960 0.000 0.000 0.197 214 G HA3 0.089 4.049 3.960 0.000 0.000 0.197 214 G C -2.512 172.452 174.900 0.106 0.000 1.112 214 G CA -0.001 45.167 45.100 0.113 0.000 0.856 214 G HN 0.611 nan 8.290 nan 0.000 0.317 215 P HA 0.477 nan 4.420 nan 0.000 0.272 215 P C 0.107 177.436 177.300 0.049 0.000 1.240 215 P CA -0.050 63.111 63.100 0.103 0.000 0.791 215 P CB 0.926 32.727 31.700 0.169 0.000 0.978 216 E N 0.159 120.374 120.200 0.024 0.000 3.196 216 E HA 0.396 4.746 4.350 0.000 0.000 0.268 216 E C -0.704 175.848 176.600 -0.080 0.000 1.430 216 E CA -0.067 56.318 56.400 -0.025 0.000 1.176 216 E CB 0.099 29.793 29.700 -0.010 0.000 1.228 216 E HN 0.246 nan 8.360 nan 0.000 0.730 217 L N 1.632 122.793 121.223 -0.103 0.000 2.470 217 L HA 0.325 4.665 4.340 0.000 0.000 0.268 217 L C -0.539 176.291 176.870 -0.067 0.000 0.964 217 L CA -0.591 54.181 54.840 -0.114 0.000 0.839 217 L CB 1.501 43.434 42.059 -0.210 0.000 1.276 217 L HN 0.553 nan 8.230 nan 0.000 0.403 218 I N 1.057 121.603 120.570 -0.040 0.000 3.947 218 I HA 0.307 4.477 4.170 0.000 0.000 0.327 218 I C -0.145 175.959 176.117 -0.021 0.000 1.519 218 I CA -0.286 60.999 61.300 -0.025 0.000 1.122 218 I CB 0.693 38.686 38.000 -0.011 0.000 1.146 218 I HN 0.063 nan 8.210 nan 0.000 0.442 219 V N 1.137 121.033 119.914 -0.029 0.000 2.713 219 V HA 0.662 4.782 4.120 0.000 0.000 0.307 219 V C 0.936 177.015 176.094 -0.026 0.000 1.052 219 V CA 0.322 62.609 62.300 -0.021 0.000 0.967 219 V CB 1.806 33.618 31.823 -0.018 0.000 1.019 219 V HN 0.569 nan 8.190 nan 0.000 0.459 220 S N 2.786 118.476 115.700 -0.016 0.000 4.041 220 S HA 0.611 5.081 4.470 0.000 0.000 0.194 220 S C -0.223 174.371 174.600 -0.010 0.000 0.942 220 S CA -0.239 57.952 58.200 -0.015 0.000 1.642 220 S CB 0.800 63.994 63.200 -0.010 0.000 0.665 220 S HN 0.666 nan 8.310 nan 0.000 0.698 221 E N -1.003 119.194 120.200 -0.005 0.000 2.311 221 E HA 0.504 4.854 4.350 0.000 0.000 0.281 221 E C -0.230 176.370 176.600 0.000 0.000 0.905 221 E CA 0.296 56.695 56.400 -0.002 0.000 0.778 221 E CB 1.178 30.877 29.700 -0.001 0.000 1.240 221 E HN 1.352 nan 8.360 nan 0.000 0.410 222 G N 3.380 112.181 108.800 0.002 0.000 2.131 222 G HA2 -0.230 3.730 3.960 0.000 0.000 0.201 222 G HA3 -0.230 3.730 3.960 0.000 0.000 0.201 222 G C -0.220 174.682 174.900 0.002 0.000 1.000 222 G CA 0.050 45.151 45.100 0.002 0.000 0.680 222 G HN 0.407 nan 8.290 nan 0.000 0.514 223 Q N -0.428 119.374 119.800 0.002 0.000 2.309 223 Q HA 0.686 5.026 4.340 0.000 0.000 0.264 223 Q C 0.095 176.098 176.000 0.004 0.000 1.008 223 Q CA -0.156 55.649 55.803 0.002 0.000 0.853 223 Q CB 2.006 30.744 28.738 0.001 0.000 1.314 223 Q HN 0.686 nan 8.270 nan 0.000 0.448 224 A N 2.738 125.560 122.820 0.004 0.000 2.774 224 A HA 0.450 4.770 4.320 0.000 0.000 0.326 224 A C -0.514 177.073 177.584 0.005 0.000 1.478 224 A CA -0.409 51.631 52.037 0.005 0.000 1.099 224 A CB -0.054 18.948 19.000 0.004 0.000 1.148 224 A HN 0.442 nan 8.150 nan 0.000 0.519 225 V N 3.490 123.408 119.914 0.006 0.000 2.427 225 V HA 0.208 4.328 4.120 0.000 0.000 0.286 225 V C 0.639 176.738 176.094 0.008 0.000 1.034 225 V CA -0.827 61.477 62.300 0.007 0.000 0.893 225 V CB 1.341 33.169 31.823 0.008 0.000 0.982 225 V HN 0.868 nan 8.190 nan 0.000 0.452 226 K N 2.194 122.599 120.400 0.007 0.000 2.229 226 K HA 0.408 4.728 4.320 0.000 0.000 0.250 226 K C 0.496 177.102 176.600 0.010 0.000 1.016 226 K CA 0.064 56.356 56.287 0.008 0.000 0.866 226 K CB 0.345 32.848 32.500 0.006 0.000 1.028 226 K HN 0.852 nan 8.250 nan 0.000 0.514 227 A N 0.122 122.948 122.820 0.010 0.000 2.425 227 A HA 0.425 4.745 4.320 0.000 0.000 0.249 227 A C 0.880 178.471 177.584 0.012 0.000 1.084 227 A CA 0.507 52.551 52.037 0.013 0.000 0.781 227 A CB -0.240 18.767 19.000 0.011 0.000 1.019 227 A HN 0.848 nan 8.150 nan 0.000 0.490 228 G N 0.640 109.449 108.800 0.016 0.000 2.149 228 G HA2 -0.114 3.846 3.960 0.000 0.000 0.235 228 G HA3 -0.114 3.846 3.960 0.000 0.000 0.235 228 G C -0.170 174.736 174.900 0.010 0.000 1.018 228 G CA 0.476 45.583 45.100 0.012 0.000 0.728 228 G HN 1.052 nan 8.290 nan 0.000 0.508 229 E N 0.112 120.322 120.200 0.016 0.000 2.179 229 E HA 0.718 5.068 4.350 0.000 0.000 0.275 229 E C 0.621 177.233 176.600 0.020 0.000 0.945 229 E CA -0.011 56.397 56.400 0.014 0.000 0.792 229 E CB 1.113 30.821 29.700 0.012 0.000 1.125 229 E HN 1.041 nan 8.360 nan 0.000 0.397 230 A N 4.526 127.354 122.820 0.014 0.000 2.899 230 A HA 0.086 4.406 4.320 0.000 0.000 0.290 230 A C 0.475 178.074 177.584 0.025 0.000 1.768 230 A CA 0.401 52.449 52.037 0.018 0.000 1.304 230 A CB -1.293 17.712 19.000 0.010 0.000 0.990 230 A HN 0.536 nan 8.150 nan 0.000 0.596 231 L N -0.058 121.190 121.223 0.042 0.000 2.965 231 L HA 0.444 4.784 4.340 0.000 0.000 0.254 231 L C 0.666 177.564 176.870 0.047 0.000 1.220 231 L CA 0.695 55.557 54.840 0.037 0.000 1.023 231 L CB -0.186 41.895 42.059 0.036 0.000 1.355 231 L HN 0.236 nan 8.230 nan 0.000 0.545 232 T N -2.009 112.584 114.554 0.065 0.000 3.176 232 T HA 0.252 4.602 4.350 0.000 0.000 0.259 232 T C 0.181 174.915 174.700 0.056 0.000 0.978 232 T CA 0.419 62.573 62.100 0.090 0.000 1.050 232 T CB -0.077 68.916 68.868 0.208 0.000 1.136 232 T HN 0.504 nan 8.240 nan 0.000 0.465 233 N N 1.392 120.119 118.700 0.046 0.000 4.837 233 N HA -0.180 4.560 4.740 0.000 0.000 0.363 233 N C -1.770 173.765 175.510 0.040 0.000 1.928 233 N CA 0.041 53.111 53.050 0.032 0.000 2.720 233 N CB -0.595 37.905 38.487 0.022 0.000 0.454 233 N HN 0.382 nan 8.380 nan 0.000 0.673 234 N N 2.835 121.549 118.700 0.024 0.000 2.485 234 N HA 0.249 4.989 4.740 0.000 0.000 0.243 234 N C -1.596 173.929 175.510 0.025 0.000 0.987 234 N CA -1.610 51.451 53.050 0.018 0.000 0.940 234 N CB 0.903 39.392 38.487 0.002 0.000 1.122 234 N HN 0.386 nan 8.380 nan 0.000 0.509 235 P HA -0.062 nan 4.420 nan 0.000 0.221 235 P C 0.104 177.421 177.300 0.028 0.000 1.150 235 P CA 0.598 63.722 63.100 0.040 0.000 0.800 235 P CB 0.118 31.855 31.700 0.061 0.000 0.787 236 N N 1.037 119.745 118.700 0.014 0.000 2.452 236 N HA 0.084 4.824 4.740 0.000 0.000 0.266 236 N C 0.726 176.245 175.510 0.015 0.000 1.209 236 N CA 0.048 53.102 53.050 0.006 0.000 0.929 236 N CB 0.469 38.949 38.487 -0.012 0.000 1.063 236 N HN -0.156 nan 8.380 nan 0.000 0.472 237 V N 1.352 121.277 119.914 0.017 0.000 3.427 237 V HA 0.549 4.669 4.120 0.000 0.000 0.305 237 V C 1.081 177.180 176.094 0.009 0.000 1.412 237 V CA 0.294 62.610 62.300 0.026 0.000 1.086 237 V CB -0.111 31.738 31.823 0.043 0.000 0.964 237 V HN 0.483 nan 8.190 nan 0.000 0.439 238 G N 0.537 109.334 108.800 -0.004 0.000 2.928 238 G HA2 0.661 4.621 3.960 0.000 0.000 0.163 238 G HA3 0.661 4.621 3.960 0.000 0.000 0.163 238 G C 0.423 175.338 174.900 0.026 0.000 1.573 238 G CA -0.079 45.009 45.100 -0.020 0.000 1.084 238 G HN 1.683 nan 8.290 nan 0.000 0.569 239 G N -2.475 106.370 108.800 0.076 0.000 2.317 239 G HA2 0.465 4.425 3.960 0.000 0.000 0.445 239 G HA3 0.465 4.425 3.960 0.000 0.000 0.445 239 G C -1.430 173.564 174.900 0.157 0.000 1.486 239 G CA -0.219 44.949 45.100 0.113 0.000 0.991 239 G HN 1.325 nan 8.290 nan 0.000 0.660 240 F N 0.841 120.796 119.950 0.009 0.000 2.563 240 F HA 0.884 5.411 4.527 -0.000 0.000 0.316 240 F C 0.245 176.041 175.800 -0.006 0.000 1.076 240 F CA 0.237 58.225 58.000 -0.020 0.000 0.921 240 F CB 2.286 41.271 39.000 -0.025 0.000 1.209 240 F HN 1.182 nan 8.300 nan 0.000 0.462 241 G N 3.384 111.531 108.800 -1.089 0.000 2.690 241 G HA2 0.542 4.502 3.960 0.000 0.000 0.293 241 G HA3 0.542 4.502 3.960 0.000 0.000 0.293 241 G C -2.315 172.092 174.900 -0.820 0.000 1.399 241 G CA -0.870 43.788 45.100 -0.738 0.000 0.890 241 G HN 0.708 nan 8.290 nan 0.000 0.485 242 Q N -0.233 119.322 119.800 -0.409 0.000 2.387 242 Q HA 0.612 4.952 4.340 0.000 0.000 0.273 242 Q C -1.641 174.287 176.000 -0.121 0.000 1.089 242 Q CA -0.895 54.766 55.803 -0.236 0.000 0.824 242 Q CB 3.015 31.691 28.738 -0.103 0.000 1.367 242 Q HN 0.517 nan 8.270 nan 0.000 0.443 243 D N -0.009 120.347 120.400 -0.073 0.000 2.661 243 D HA 0.420 5.060 4.640 0.000 0.000 0.228 243 D C -1.790 174.503 176.300 -0.012 0.000 1.210 243 D CA -0.305 53.670 54.000 -0.041 0.000 0.826 243 D CB 1.953 42.723 40.800 -0.049 0.000 1.542 243 D HN 0.316 nan 8.370 nan 0.000 0.447 244 D N 0.069 120.463 120.400 -0.010 0.000 2.601 244 D HA 0.710 5.350 4.640 0.000 0.000 0.230 244 D C -0.816 175.445 176.300 -0.065 0.000 1.106 244 D CA -0.380 53.605 54.000 -0.025 0.000 0.873 244 D CB 2.177 42.997 40.800 0.032 0.000 1.515 244 D HN 0.183 nan 8.370 nan 0.000 0.468 245 T N -0.389 114.095 114.554 -0.116 0.000 2.711 245 T HA 0.594 4.944 4.350 0.000 0.000 0.302 245 T C -1.792 172.832 174.700 -0.126 0.000 1.373 245 T CA -0.568 61.474 62.100 -0.096 0.000 1.000 245 T CB 1.107 69.932 68.868 -0.073 0.000 1.483 245 T HN 0.265 nan 8.240 nan 0.000 0.499 246 E N 0.497 120.640 120.200 -0.095 0.000 2.369 246 E HA 0.796 5.146 4.350 0.000 0.000 0.270 246 E C -1.149 175.402 176.600 -0.081 0.000 0.909 246 E CA -0.672 55.671 56.400 -0.095 0.000 0.775 246 E CB 2.632 32.285 29.700 -0.079 0.000 1.270 246 E HN 0.652 nan 8.360 nan 0.000 0.445 247 I N 0.766 121.291 120.570 -0.075 0.000 2.802 247 I HA 0.436 4.606 4.170 0.000 0.000 0.298 247 I C -1.521 174.598 176.117 0.004 0.000 1.176 247 I CA -1.174 60.088 61.300 -0.063 0.000 1.025 247 I CB 1.703 39.629 38.000 -0.123 0.000 1.243 247 I HN 0.310 nan 8.210 nan 0.000 0.424 248 V N 7.537 127.459 119.914 0.012 0.000 2.350 248 V HA 0.270 4.390 4.120 0.000 0.000 0.276 248 V C 0.116 176.298 176.094 0.146 0.000 1.028 248 V CA -0.559 61.775 62.300 0.056 0.000 0.860 248 V CB 1.397 33.229 31.823 0.015 0.000 0.990 248 V HN 0.511 nan 8.190 nan 0.000 0.453 249 L N 5.331 126.735 121.223 0.301 0.000 2.363 249 L HA 0.398 4.738 4.340 0.000 0.000 0.286 249 L C 0.106 177.220 176.870 0.407 0.000 1.106 249 L CA -0.102 54.958 54.840 0.367 0.000 0.859 249 L CB 0.891 43.237 42.059 0.478 0.000 1.223 249 L HN 0.782 nan 8.230 nan 0.000 0.446 250 Q N 3.442 123.408 119.800 0.276 0.000 2.235 250 Q HA 0.255 4.595 4.340 0.000 0.000 0.256 250 Q C -1.092 174.895 176.000 -0.022 0.000 0.951 250 Q CA -0.549 55.334 55.803 0.133 0.000 0.890 250 Q CB 1.802 30.559 28.738 0.032 0.000 1.279 250 Q HN 0.580 nan 8.270 nan 0.000 0.444 251 D N 4.113 124.207 120.400 -0.509 0.000 2.329 251 D HA 0.339 4.979 4.640 0.000 0.000 0.232 251 D C -1.961 174.121 176.300 -0.363 0.000 1.088 251 D CA -2.231 51.228 54.000 -0.902 0.000 0.835 251 D CB 1.560 41.220 40.800 -1.901 0.000 1.078 251 D HN 0.346 nan 8.370 nan 0.000 0.495 252 P HA -0.207 nan 4.420 nan 0.000 0.217 252 P C 0.924 178.170 177.300 -0.089 0.000 1.162 252 P CA 1.185 64.224 63.100 -0.100 0.000 0.901 252 P CB 0.196 31.861 31.700 -0.058 0.000 0.793 253 N N -0.599 118.056 118.700 -0.076 0.000 2.061 253 N HA -0.179 4.562 4.740 0.000 0.000 0.193 253 N C 1.727 177.296 175.510 0.097 0.000 1.030 253 N CA 1.317 54.382 53.050 0.025 0.000 0.856 253 N CB -0.767 37.782 38.487 0.105 0.000 1.023 253 N HN 0.206 nan 8.380 nan 0.000 0.424 254 R N 0.409 120.895 120.500 -0.023 0.000 2.096 254 R HA -0.079 4.261 4.340 0.000 0.000 0.240 254 R C 2.244 178.565 176.300 0.034 0.000 1.139 254 R CA 1.249 57.349 56.100 0.001 0.000 0.952 254 R CB -0.569 29.669 30.300 -0.103 0.000 0.854 254 R HN 0.063 nan 8.270 nan 0.000 0.436 255 V N 1.723 121.626 119.914 -0.018 0.000 2.261 255 V HA -0.296 3.824 4.120 0.000 0.000 0.246 255 V C 2.432 178.525 176.094 -0.002 0.000 1.047 255 V CA 2.125 64.420 62.300 -0.008 0.000 1.015 255 V CB -0.652 31.153 31.823 -0.031 0.000 0.642 255 V HN 0.415 nan 8.190 nan 0.000 0.446 256 K N -0.703 119.666 120.400 -0.052 0.000 2.044 256 K HA -0.264 4.056 4.320 0.000 0.000 0.210 256 K C 1.995 178.496 176.600 -0.164 0.000 1.049 256 K CA 2.363 58.562 56.287 -0.147 0.000 0.927 256 K CB -0.486 31.869 32.500 -0.241 0.000 0.713 256 K HN 0.514 nan 8.250 nan 0.000 0.443 257 W N 0.966 122.259 121.300 -0.013 0.000 2.379 257 W HA -0.106 4.554 4.660 0.000 0.000 0.307 257 W C 2.624 179.169 176.519 0.044 0.000 1.200 257 W CA 0.871 58.222 57.345 0.010 0.000 1.297 257 W CB -0.327 29.123 29.460 -0.016 0.000 1.140 257 W HN 0.102 nan 8.180 nan 0.000 0.507 258 M N 0.455 120.202 119.600 0.246 0.000 2.143 258 M HA -0.256 4.224 4.480 0.000 0.000 0.258 258 M C 1.621 178.033 176.300 0.187 0.000 1.071 258 M CA 1.925 57.334 55.300 0.182 0.000 1.088 258 M CB -0.906 31.751 32.600 0.096 0.000 1.360 258 M HN 0.042 nan 8.290 nan 0.000 0.404 259 I N 0.299 120.933 120.570 0.106 0.000 2.163 259 I HA -0.218 3.952 4.170 0.000 0.000 0.240 259 I C 2.683 178.847 176.117 0.077 0.000 1.081 259 I CA 1.433 62.770 61.300 0.062 0.000 1.353 259 I CB -1.825 36.174 38.000 -0.002 0.000 1.054 259 I HN 0.284 nan 8.210 nan 0.000 0.407 260 A N 1.022 123.885 122.820 0.072 0.000 1.892 260 A HA -0.295 4.025 4.320 0.000 0.000 0.218 260 A C 2.339 180.024 177.584 0.167 0.000 1.188 260 A CA 1.918 54.003 52.037 0.080 0.000 0.631 260 A CB -1.226 17.803 19.000 0.049 0.000 0.822 260 A HN 0.440 nan 8.150 nan 0.000 0.447 261 F N 0.035 120.051 119.950 0.110 0.000 2.113 261 F HA -0.145 4.382 4.527 0.000 0.000 0.297 261 F C 1.884 177.714 175.800 0.049 0.000 1.103 261 F CA 1.661 59.716 58.000 0.092 0.000 1.248 261 F CB -0.196 38.864 39.000 0.100 0.000 0.999 261 F HN 0.159 nan 8.300 nan 0.000 0.475 262 I N 0.574 121.215 120.570 0.118 0.000 2.151 262 I HA -0.370 3.800 4.170 0.000 0.000 0.243 262 I C 2.618 178.683 176.117 -0.087 0.000 1.080 262 I CA 1.254 62.548 61.300 -0.010 0.000 1.339 262 I CB -1.276 36.764 38.000 0.067 0.000 1.039 262 I HN 0.308 nan 8.210 nan 0.000 0.409 263 C N -0.452 118.822 119.300 -0.044 0.000 2.429 263 C HA -0.159 4.301 4.460 0.000 0.000 0.277 263 C C 2.814 177.749 174.990 -0.092 0.000 1.262 263 C CA 0.417 59.402 59.018 -0.055 0.000 1.733 263 C CB -1.140 26.582 27.740 -0.029 0.000 2.010 263 C HN 0.491 nan 8.230 nan 0.000 0.483 264 L N 0.579 121.727 121.223 -0.126 0.000 2.012 264 L HA -0.153 4.187 4.340 0.000 0.000 0.210 264 L C 2.589 179.328 176.870 -0.217 0.000 1.073 264 L CA 1.638 56.386 54.840 -0.153 0.000 0.748 264 L CB -0.426 41.537 42.059 -0.161 0.000 0.891 264 L HN 0.217 nan 8.230 nan 0.000 0.431 265 V N -0.042 119.661 119.914 -0.351 0.000 2.332 265 V HA -0.362 3.758 4.120 0.000 0.000 0.248 265 V C 2.470 178.468 176.094 -0.160 0.000 1.055 265 V CA 2.144 64.258 62.300 -0.310 0.000 1.038 265 V CB -0.415 31.183 31.823 -0.376 0.000 0.651 265 V HN 0.437 nan 8.190 nan 0.000 0.450 266 M N -1.261 118.265 119.600 -0.123 0.000 2.123 266 M HA -0.118 4.362 4.480 0.000 0.000 0.263 266 M C 2.271 178.533 176.300 -0.063 0.000 1.069 266 M CA 1.605 56.860 55.300 -0.075 0.000 1.133 266 M CB -0.469 32.098 32.600 -0.055 0.000 1.356 266 M HN 0.242 nan 8.290 nan 0.000 0.415 267 L N 0.506 121.690 121.223 -0.066 0.000 1.997 267 L HA -0.262 4.078 4.340 0.000 0.000 0.216 267 L C 2.668 179.507 176.870 -0.052 0.000 1.074 267 L CA 2.257 57.066 54.840 -0.052 0.000 0.763 267 L CB -0.811 41.217 42.059 -0.052 0.000 0.890 267 L HN 0.332 nan 8.230 nan 0.000 0.434 268 A N -1.016 121.762 122.820 -0.069 0.000 1.933 268 A HA -0.257 4.063 4.320 0.000 0.000 0.218 268 A C 2.048 179.604 177.584 -0.048 0.000 1.175 268 A CA 1.533 53.534 52.037 -0.059 0.000 0.628 268 A CB -0.441 18.514 19.000 -0.075 0.000 0.814 268 A HN 0.585 nan 8.150 nan 0.000 0.444 269 Q N -0.631 119.137 119.800 -0.053 0.000 2.096 269 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 269 Q C 2.121 178.103 176.000 -0.029 0.000 0.982 269 Q CA 1.434 57.214 55.803 -0.039 0.000 0.850 269 Q CB -0.311 28.404 28.738 -0.039 0.000 0.901 269 Q HN 0.701 nan 8.270 nan 0.000 0.422 270 L N -0.299 120.906 121.223 -0.030 0.000 2.012 270 L HA -0.245 4.095 4.340 0.000 0.000 0.210 270 L C 2.199 179.057 176.870 -0.020 0.000 1.073 270 L CA 0.996 55.822 54.840 -0.023 0.000 0.748 270 L CB -0.070 41.974 42.059 -0.024 0.000 0.891 270 L HN 0.371 nan 8.230 nan 0.000 0.431 271 M N -0.562 119.025 119.600 -0.022 0.000 2.080 271 M HA -0.230 4.250 4.480 0.000 0.000 0.260 271 M C 2.108 178.399 176.300 -0.015 0.000 1.068 271 M CA 1.765 57.054 55.300 -0.018 0.000 1.109 271 M CB -0.832 31.757 32.600 -0.019 0.000 1.342 271 M HN 0.148 nan 8.290 nan 0.000 0.405 272 L N -0.833 120.380 121.223 -0.017 0.000 1.989 272 L HA -0.278 4.062 4.340 0.000 0.000 0.211 272 L C 2.241 179.104 176.870 -0.012 0.000 1.071 272 L CA 0.939 55.770 54.840 -0.014 0.000 0.749 272 L CB -0.831 41.219 42.059 -0.015 0.000 0.890 272 L HN 0.248 nan 8.230 nan 0.000 0.431 273 I N -0.184 120.378 120.570 -0.013 0.000 2.142 273 I HA -0.288 3.882 4.170 0.000 0.000 0.240 273 I C 2.598 178.710 176.117 -0.010 0.000 1.078 273 I CA 1.600 62.893 61.300 -0.011 0.000 1.343 273 I CB -1.196 36.797 38.000 -0.011 0.000 1.046 273 I HN 0.252 nan 8.210 nan 0.000 0.405 274 L N 0.451 121.667 121.223 -0.010 0.000 2.051 274 L HA -0.289 4.051 4.340 0.000 0.000 0.214 274 L C 2.653 179.518 176.870 -0.008 0.000 1.076 274 L CA 1.589 56.424 54.840 -0.009 0.000 0.758 274 L CB -0.672 41.381 42.059 -0.010 0.000 0.890 274 L HN 0.215 nan 8.230 nan 0.000 0.433 275 K N 0.995 121.390 120.400 -0.008 0.000 2.009 275 K HA -0.247 4.073 4.320 0.000 0.000 0.210 275 K C 2.050 178.646 176.600 -0.006 0.000 1.049 275 K CA 1.802 58.085 56.287 -0.007 0.000 0.929 275 K CB -0.332 32.163 32.500 -0.007 0.000 0.714 275 K HN 0.072 nan 8.250 nan 0.000 0.440 276 K N 0.096 120.492 120.400 -0.006 0.000 2.089 276 K HA -0.240 4.080 4.320 0.000 0.000 0.210 276 K C 1.836 178.433 176.600 -0.005 0.000 1.048 276 K CA 1.876 58.160 56.287 -0.006 0.000 0.926 276 K CB -0.118 32.378 32.500 -0.006 0.000 0.714 276 K HN -0.063 nan 8.250 nan 0.000 0.448 277 K N 0.979 121.375 120.400 -0.005 0.000 2.063 277 K HA -0.174 4.146 4.320 0.000 0.000 0.208 277 K C 2.088 178.685 176.600 -0.004 0.000 1.048 277 K CA 1.539 57.824 56.287 -0.005 0.000 0.928 277 K CB -0.303 32.194 32.500 -0.005 0.000 0.713 277 K HN 0.305 nan 8.250 nan 0.000 0.442 278 Q N 0.208 120.006 119.800 -0.005 0.000 2.061 278 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 278 Q C 1.845 177.843 176.000 -0.004 0.000 0.984 278 Q CA 1.815 57.615 55.803 -0.004 0.000 0.846 278 Q CB 0.004 28.740 28.738 -0.004 0.000 0.902 278 Q HN 0.112 nan 8.270 nan 0.000 0.421 279 V N 1.234 121.146 119.914 -0.004 0.000 2.392 279 V HA -0.267 3.853 4.120 0.000 0.000 0.249 279 V C 2.062 178.154 176.094 -0.003 0.000 1.059 279 V CA 2.124 64.422 62.300 -0.003 0.000 1.051 279 V CB -0.586 31.235 31.823 -0.003 0.000 0.658 279 V HN 0.410 nan 8.190 nan 0.000 0.455 280 E N -0.017 120.181 120.200 -0.003 0.000 2.058 280 E HA -0.310 4.040 4.350 0.000 0.000 0.194 280 E C 2.249 178.847 176.600 -0.003 0.000 0.997 280 E CA 1.671 58.069 56.400 -0.003 0.000 0.801 280 E CB -0.153 29.545 29.700 -0.003 0.000 0.746 280 E HN 0.451 nan 8.360 nan 0.000 0.450 281 K N 0.848 121.246 120.400 -0.003 0.000 2.026 281 K HA -0.138 4.182 4.320 0.000 0.000 0.208 281 K C 1.944 178.542 176.600 -0.002 0.000 1.048 281 K CA 1.068 57.353 56.287 -0.003 0.000 0.929 281 K CB -0.367 32.131 32.500 -0.003 0.000 0.713 281 K HN -0.058 nan 8.250 nan 0.000 0.439 282 V N 1.111 121.023 119.914 -0.002 0.000 2.287 282 V HA -0.292 3.828 4.120 0.000 0.000 0.248 282 V C 2.396 178.489 176.094 -0.002 0.000 1.053 282 V CA 2.185 64.484 62.300 -0.002 0.000 1.027 282 V CB -0.578 31.243 31.823 -0.002 0.000 0.646 282 V HN 0.446 nan 8.190 nan 0.000 0.447 283 Q N -0.580 119.219 119.800 -0.002 0.000 2.170 283 Q HA -0.149 4.191 4.340 0.000 0.000 0.203 283 Q C 2.350 178.349 176.000 -0.002 0.000 0.976 283 Q CA 1.563 57.365 55.803 -0.002 0.000 0.858 283 Q CB -0.388 28.349 28.738 -0.002 0.000 0.907 283 Q HN 0.703 nan 8.270 nan 0.000 0.433 284 A N 0.680 123.498 122.820 -0.002 0.000 1.972 284 A HA -0.136 4.184 4.320 0.000 0.000 0.219 284 A C 2.196 179.779 177.584 -0.002 0.000 1.169 284 A CA 1.520 53.556 52.037 -0.002 0.000 0.635 284 A CB -0.648 18.351 19.000 -0.002 0.000 0.810 284 A HN 0.414 nan 8.150 nan 0.000 0.446 285 A N -0.706 122.113 122.820 -0.002 0.000 2.066 285 A HA -0.005 4.315 4.320 0.000 0.000 0.218 285 A C 1.731 179.315 177.584 -0.001 0.000 1.157 285 A CA 1.634 53.670 52.037 -0.002 0.000 0.670 285 A CB -0.244 18.755 19.000 -0.002 0.000 0.804 285 A HN 0.394 nan 8.150 nan 0.000 0.453 286 E N -1.296 118.904 120.200 -0.001 0.000 2.442 286 E HA 0.085 4.435 4.350 0.000 0.000 0.195 286 E C 1.554 178.153 176.600 -0.001 0.000 1.030 286 E CA 0.353 56.752 56.400 -0.001 0.000 0.869 286 E CB -0.260 29.439 29.700 -0.001 0.000 0.857 286 E HN 0.516 nan 8.360 nan 0.000 0.505 287 M N 0.514 120.113 119.600 -0.001 0.000 2.175 287 M HA -0.059 4.421 4.480 0.000 0.000 0.264 287 M C 0.590 176.889 176.300 -0.001 0.000 1.063 287 M CA 1.150 56.449 55.300 -0.001 0.000 1.119 287 M CB -0.221 32.379 32.600 -0.001 0.000 1.377 287 M HN 0.139 nan 8.290 nan 0.000 0.415 288 N N 0.000 118.699 118.700 -0.001 0.000 1.763 288 N HA 0.000 4.740 4.740 0.000 0.000 0.220 288 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 288 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667