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 3q2d_1_A DATA FIRST_RESID 3 DATA SEQUENCE TDLKASSLRA LKLMHLATSX XXXDTDENVI ALCHQAKTPV GNTDAIFIYP DATA SEQUENCE RFIPIARKTL KEQGTPEIRI CTSTNFPHGN DDIDIALAET RAAIAYGADS DATA SEQUENCE VAVVFPYRAL MAGNEQVGFD LVKACKEACA AANVLLAVII ETGELKDEAL DATA SEQUENCE IRKASEISIK AGADNIVTST GKVAVGATPE SARIMMEVIR DMGVEKTVGF DATA SEQUENCE IPVGGVRTAE DAQKYLAIAD ELFGADWADA RHYAFGASAS LLASLLKALG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.703 174.700 0.005 0.000 1.109 3 T CA 0.000 62.102 62.100 0.003 0.000 1.349 3 T CB 0.000 68.870 68.868 0.004 0.000 0.612 4 D N 0.887 121.290 120.400 0.005 0.000 2.269 4 D HA 0.251 4.888 4.640 -0.005 0.000 0.220 4 D C 1.821 178.124 176.300 0.007 0.000 0.962 4 D CA 0.412 54.416 54.000 0.007 0.000 0.884 4 D CB 0.317 41.121 40.800 0.006 0.000 1.023 4 D HN 0.269 nan 8.370 nan 0.000 0.484 5 L N 0.962 122.187 121.223 0.004 0.000 2.217 5 L HA -0.076 4.261 4.340 -0.005 0.000 0.211 5 L C 2.228 179.097 176.870 -0.002 0.000 1.107 5 L CA 0.848 55.688 54.840 0.000 0.000 0.783 5 L CB 0.079 42.137 42.059 -0.002 0.000 0.919 5 L HN -0.059 nan 8.230 nan 0.000 0.442 6 K N -0.491 119.908 120.400 -0.001 0.000 2.076 6 K HA -0.043 4.273 4.320 -0.005 0.000 0.204 6 K C 2.141 178.742 176.600 0.002 0.000 1.051 6 K CA 1.043 57.330 56.287 -0.001 0.000 0.949 6 K CB -0.120 32.380 32.500 -0.001 0.000 0.726 6 K HN 0.260 nan 8.250 nan 0.000 0.443 7 A N 1.707 124.530 122.820 0.005 0.000 1.908 7 A HA -0.210 4.107 4.320 -0.005 0.000 0.218 7 A C 2.208 179.800 177.584 0.013 0.000 1.181 7 A CA 2.439 54.481 52.037 0.010 0.000 0.627 7 A CB -0.657 18.350 19.000 0.011 0.000 0.818 7 A HN 0.412 nan 8.150 nan 0.000 0.445 8 S N -1.323 114.384 115.700 0.012 0.000 2.446 8 S HA -0.013 4.454 4.470 -0.005 0.000 0.225 8 S C 1.953 176.559 174.600 0.010 0.000 1.016 8 S CA 1.181 59.392 58.200 0.019 0.000 0.943 8 S CB -0.359 62.855 63.200 0.023 0.000 0.786 8 S HN 0.405 nan 8.310 nan 0.000 0.508 9 S N 2.155 117.852 115.700 -0.006 0.000 2.345 9 S HA 0.026 4.493 4.470 -0.005 0.000 0.220 9 S C 1.716 176.311 174.600 -0.008 0.000 1.031 9 S CA 1.176 59.363 58.200 -0.022 0.000 0.996 9 S CB -0.737 62.447 63.200 -0.026 0.000 0.882 9 S HN 0.410 nan 8.310 nan 0.000 0.445 10 L N 2.611 123.835 121.223 0.002 0.000 1.997 10 L HA -0.160 4.177 4.340 -0.005 0.000 0.216 10 L C 2.446 179.331 176.870 0.024 0.000 1.074 10 L CA 1.943 56.790 54.840 0.011 0.000 0.763 10 L CB -0.697 41.370 42.059 0.012 0.000 0.890 10 L HN 0.243 nan 8.230 nan 0.000 0.434 11 R N -0.768 119.750 120.500 0.030 0.000 2.115 11 R HA -0.118 4.219 4.340 -0.005 0.000 0.230 11 R C 1.997 178.345 176.300 0.081 0.000 1.111 11 R CA 1.332 57.460 56.100 0.046 0.000 0.976 11 R CB -0.327 29.996 30.300 0.039 0.000 0.870 11 R HN 0.472 nan 8.270 nan 0.000 0.445 12 A N 1.873 124.745 122.820 0.085 0.000 1.873 12 A HA -0.120 4.197 4.320 -0.005 0.000 0.215 12 A C 2.234 179.895 177.584 0.128 0.000 1.186 12 A CA 1.120 53.252 52.037 0.158 0.000 0.616 12 A CB -0.663 18.336 19.000 -0.002 0.000 0.823 12 A HN 0.448 nan 8.150 nan 0.000 0.442 13 L N -0.195 121.054 121.223 0.042 0.000 2.043 13 L HA -0.234 4.103 4.340 -0.005 0.000 0.212 13 L C 2.107 179.021 176.870 0.075 0.000 1.075 13 L CA 2.111 56.974 54.840 0.039 0.000 0.752 13 L CB -0.288 41.778 42.059 0.013 0.000 0.891 13 L HN 0.311 nan 8.230 nan 0.000 0.432 14 K N -0.277 120.167 120.400 0.073 0.000 2.504 14 K HA -0.056 4.261 4.320 -0.005 0.000 0.195 14 K C 1.698 178.359 176.600 0.103 0.000 1.036 14 K CA 0.732 57.063 56.287 0.073 0.000 0.984 14 K CB 0.001 32.532 32.500 0.053 0.000 0.788 14 K HN 0.454 nan 8.250 nan 0.000 0.488 15 L N 0.239 121.552 121.223 0.149 0.000 2.585 15 L HA 0.171 4.508 4.340 -0.005 0.000 0.226 15 L C 0.930 177.925 176.870 0.209 0.000 1.113 15 L CA -0.259 54.685 54.840 0.173 0.000 0.876 15 L CB 0.033 42.209 42.059 0.194 0.000 1.072 15 L HN 0.158 nan 8.230 nan 0.000 0.468 16 M N 0.117 119.851 119.600 0.223 0.000 2.248 16 M HA 0.002 4.479 4.480 -0.005 0.000 0.345 16 M C -0.158 176.331 176.300 0.315 0.000 1.243 16 M CA 0.661 56.094 55.300 0.223 0.000 1.090 16 M CB 0.270 32.956 32.600 0.143 0.000 1.683 16 M HN 0.121 nan 8.290 nan 0.000 0.450 17 H N 3.952 123.037 119.070 0.025 0.000 2.700 17 H HA 0.236 4.790 4.556 -0.004 0.000 0.269 17 H C -0.886 174.454 175.328 0.020 0.000 1.222 17 H CA -0.969 55.081 56.048 0.003 0.000 1.254 17 H CB 0.682 30.404 29.762 -0.068 0.000 1.413 17 H HN 0.402 nan 8.280 nan 0.000 0.507 18 L N 3.395 124.696 121.223 0.130 0.000 2.418 18 L HA 0.302 4.639 4.340 -0.005 0.000 0.274 18 L C -0.101 176.825 176.870 0.094 0.000 1.135 18 L CA 0.117 55.005 54.840 0.080 0.000 0.870 18 L CB 0.004 42.088 42.059 0.042 0.000 1.154 18 L HN 0.590 nan 8.230 nan 0.000 0.462 19 A N 3.324 126.200 122.820 0.095 0.000 2.330 19 A HA 0.736 5.053 4.320 -0.005 0.000 0.329 19 A C 0.152 177.753 177.584 0.027 0.000 1.135 19 A CA -0.415 51.682 52.037 0.099 0.000 0.817 19 A CB 0.484 19.613 19.000 0.214 0.000 1.269 19 A HN 0.758 nan 8.150 nan 0.000 0.469 20 T N 0.973 115.520 114.554 -0.012 0.000 2.848 20 T HA 0.420 4.767 4.350 -0.005 0.000 0.340 20 T C 0.444 175.147 174.700 0.005 0.000 1.091 20 T CA 1.060 63.145 62.100 -0.025 0.000 1.123 20 T CB 0.011 68.856 68.868 -0.038 0.000 1.042 20 T HN 1.431 nan 8.240 nan 0.000 0.544 27 T N -1.175 113.181 114.554 -0.331 0.000 2.864 27 T HA 0.436 4.783 4.350 -0.005 0.000 0.289 27 T C 0.665 175.090 174.700 -0.459 0.000 1.082 27 T CA -0.583 61.404 62.100 -0.189 0.000 1.009 27 T CB 1.905 70.742 68.868 -0.051 0.000 1.234 27 T HN -0.109 nan 8.240 nan 0.000 0.526 28 D N 0.232 120.582 120.400 -0.083 0.000 2.182 28 D HA -0.038 4.599 4.640 -0.005 0.000 0.201 28 D C 1.729 177.941 176.300 -0.147 0.000 0.986 28 D CA 1.330 55.294 54.000 -0.060 0.000 0.847 28 D CB 0.027 40.891 40.800 0.108 0.000 0.942 28 D HN 0.696 nan 8.370 nan 0.000 0.467 29 E N -0.253 119.876 120.200 -0.118 0.000 2.170 29 E HA 0.004 4.351 4.350 -0.005 0.000 0.191 29 E C 1.641 178.160 176.600 -0.134 0.000 0.981 29 E CA 0.379 56.722 56.400 -0.096 0.000 0.830 29 E CB -0.017 29.653 29.700 -0.050 0.000 0.775 29 E HN 0.147 nan 8.360 nan 0.000 0.470 30 N N -0.110 118.485 118.700 -0.174 0.000 2.244 30 N HA -0.087 4.650 4.740 -0.005 0.000 0.183 30 N C 1.605 176.964 175.510 -0.253 0.000 1.016 30 N CA 0.595 53.531 53.050 -0.190 0.000 0.866 30 N CB -0.073 38.306 38.487 -0.179 0.000 0.980 30 N HN 0.019 nan 8.380 nan 0.000 0.430 31 V N 1.263 120.962 119.914 -0.359 0.000 2.358 31 V HA -0.138 3.979 4.120 -0.005 0.000 0.246 31 V C 2.187 178.122 176.094 -0.265 0.000 1.047 31 V CA 1.029 63.119 62.300 -0.349 0.000 1.035 31 V CB -0.336 31.212 31.823 -0.457 0.000 0.658 31 V HN 0.188 nan 8.190 nan 0.000 0.452 32 I N 0.640 121.055 120.570 -0.259 0.000 2.076 32 I HA -0.296 3.871 4.170 -0.005 0.000 0.237 32 I C 2.707 178.544 176.117 -0.466 0.000 1.059 32 I CA 1.830 62.931 61.300 -0.332 0.000 1.317 32 I CB -0.682 37.177 38.000 -0.234 0.000 1.037 32 I HN 0.282 nan 8.210 nan 0.000 0.398 33 A N 0.287 122.945 122.820 -0.270 0.000 1.986 33 A HA -0.245 4.072 4.320 -0.005 0.000 0.220 33 A C 2.234 179.745 177.584 -0.122 0.000 1.171 33 A CA 1.734 53.687 52.037 -0.140 0.000 0.640 33 A CB -0.830 18.139 19.000 -0.052 0.000 0.811 33 A HN 0.419 nan 8.150 nan 0.000 0.451 34 L N -0.313 120.817 121.223 -0.155 0.000 2.017 34 L HA -0.161 4.176 4.340 -0.005 0.000 0.208 34 L C 2.529 179.341 176.870 -0.097 0.000 1.073 34 L CA 2.243 57.018 54.840 -0.110 0.000 0.745 34 L CB -0.863 41.120 42.059 -0.127 0.000 0.894 34 L HN 0.487 nan 8.230 nan 0.000 0.432 35 C N -0.666 118.536 119.300 -0.162 0.000 2.425 35 C HA -0.161 4.296 4.460 -0.005 0.000 0.277 35 C C 2.631 177.613 174.990 -0.014 0.000 1.280 35 C CA 0.584 59.534 59.018 -0.114 0.000 1.744 35 C CB -1.483 26.160 27.740 -0.163 0.000 1.989 35 C HN 0.609 nan 8.230 nan 0.000 0.491 36 H N 0.603 119.655 119.070 -0.030 0.000 2.326 36 H HA -0.102 4.451 4.556 -0.005 0.000 0.301 36 H C 2.280 177.596 175.328 -0.020 0.000 1.081 36 H CA 1.327 57.361 56.048 -0.023 0.000 1.334 36 H CB -0.905 28.843 29.762 -0.023 0.000 1.385 36 H HN 0.608 nan 8.280 nan 0.000 0.504 37 Q N -0.030 119.829 119.800 0.097 0.000 2.248 37 Q HA -0.115 4.222 4.340 -0.005 0.000 0.208 37 Q C 2.155 178.172 176.000 0.030 0.000 0.984 37 Q CA 1.265 57.094 55.803 0.043 0.000 0.875 37 Q CB -0.030 28.716 28.738 0.014 0.000 0.910 37 Q HN 0.442 nan 8.270 nan 0.000 0.433 38 A N 0.808 123.644 122.820 0.026 0.000 2.123 38 A HA -0.033 4.284 4.320 -0.005 0.000 0.214 38 A C 1.032 178.631 177.584 0.024 0.000 1.152 38 A CA 0.175 52.224 52.037 0.019 0.000 0.728 38 A CB 0.104 19.108 19.000 0.006 0.000 0.814 38 A HN 0.063 nan 8.150 nan 0.000 0.464 39 K N 1.872 122.293 120.400 0.034 0.000 2.257 39 K HA 0.294 4.611 4.320 -0.005 0.000 0.270 39 K C -0.041 176.571 176.600 0.020 0.000 1.098 39 K CA 0.079 56.382 56.287 0.028 0.000 0.943 39 K CB 0.218 32.740 32.500 0.037 0.000 1.316 39 K HN 0.344 nan 8.250 nan 0.000 0.447 40 T N 0.405 114.968 114.554 0.014 0.000 2.923 40 T HA 0.424 4.771 4.350 -0.005 0.000 0.281 40 T C -1.783 172.919 174.700 0.004 0.000 0.995 40 T CA -1.780 60.325 62.100 0.008 0.000 0.985 40 T CB 1.218 70.091 68.868 0.008 0.000 1.114 40 T HN 0.278 nan 8.240 nan 0.000 0.548 41 P HA 0.093 nan 4.420 nan 0.000 0.229 41 P C 1.254 178.554 177.300 0.000 0.000 1.160 41 P CA 0.303 63.403 63.100 -0.001 0.000 0.777 41 P CB -0.193 31.505 31.700 -0.004 0.000 0.814 42 V N -5.284 114.632 119.914 0.002 0.000 3.621 42 V HA 0.653 4.770 4.120 -0.005 0.000 0.285 42 V C 0.721 176.819 176.094 0.007 0.000 1.346 42 V CA 0.401 62.703 62.300 0.004 0.000 1.104 42 V CB -0.398 31.427 31.823 0.003 0.000 0.913 42 V HN 0.225 nan 8.190 nan 0.000 0.432 43 G N 0.340 109.145 108.800 0.008 0.000 2.346 43 G HA2 0.041 3.998 3.960 -0.005 0.000 0.294 43 G HA3 0.041 3.998 3.960 -0.005 0.000 0.294 43 G C -1.742 173.167 174.900 0.015 0.000 1.294 43 G CA -0.596 44.511 45.100 0.011 0.000 0.962 43 G HN 0.280 nan 8.290 nan 0.000 0.508 44 N N 0.967 119.678 118.700 0.017 0.000 2.430 44 N HA 0.612 5.349 4.740 -0.005 0.000 0.292 44 N C 0.860 176.387 175.510 0.029 0.000 1.051 44 N CA 0.267 53.329 53.050 0.020 0.000 0.917 44 N CB 1.503 39.999 38.487 0.016 0.000 1.164 44 N HN 1.005 nan 8.380 nan 0.000 0.484 45 T N -1.982 112.592 114.554 0.033 0.000 2.724 45 T HA -0.050 4.297 4.350 -0.005 0.000 0.324 45 T C 0.930 175.659 174.700 0.048 0.000 1.071 45 T CA -0.094 62.038 62.100 0.052 0.000 1.061 45 T CB 0.581 69.484 68.868 0.058 0.000 0.990 45 T HN 0.480 nan 8.240 nan 0.000 0.543 46 D N 0.366 120.814 120.400 0.080 0.000 2.224 46 D HA 0.238 4.875 4.640 -0.005 0.000 0.205 46 D C 0.492 176.778 176.300 -0.022 0.000 0.965 46 D CA 1.085 55.119 54.000 0.057 0.000 0.852 46 D CB -0.052 40.827 40.800 0.131 0.000 0.947 46 D HN 0.979 nan 8.370 nan 0.000 0.494 47 A N -0.795 121.995 122.820 -0.050 0.000 2.566 47 A HA 0.535 4.852 4.320 -0.005 0.000 0.290 47 A C -1.163 176.359 177.584 -0.105 0.000 1.071 47 A CA -0.772 51.160 52.037 -0.175 0.000 0.658 47 A CB 0.384 19.058 19.000 -0.543 0.000 1.285 47 A HN 0.237 nan 8.150 nan 0.000 0.427 48 I N -2.353 118.156 120.570 -0.102 0.000 2.863 48 I HA 0.907 5.074 4.170 -0.005 0.000 0.311 48 I C -0.925 175.196 176.117 0.007 0.000 1.026 48 I CA -0.978 60.299 61.300 -0.038 0.000 1.077 48 I CB 2.057 40.021 38.000 -0.059 0.000 1.262 48 I HN 0.684 nan 8.210 nan 0.000 0.461 49 F N 5.801 125.669 119.950 -0.138 0.000 2.496 49 F HA 0.735 5.260 4.527 -0.003 0.000 0.341 49 F C -0.811 174.866 175.800 -0.205 0.000 1.134 49 F CA -0.587 57.316 58.000 -0.161 0.000 0.968 49 F CB 1.162 40.095 39.000 -0.112 0.000 1.205 49 F HN 0.573 nan 8.300 nan 0.000 0.436 50 I N 1.302 121.391 120.570 -0.801 0.000 3.279 50 I HA 0.530 4.697 4.170 -0.005 0.000 0.315 50 I C -1.575 174.120 176.117 -0.704 0.000 1.187 50 I CA -1.280 59.626 61.300 -0.656 0.000 0.953 50 I CB 1.729 39.562 38.000 -0.279 0.000 1.279 50 I HN 0.349 nan 8.210 nan 0.000 0.465 51 Y N 2.244 122.370 120.300 -0.289 0.000 2.497 51 Y HA 0.212 4.759 4.550 -0.004 0.000 0.334 51 Y C -1.663 174.050 175.900 -0.312 0.000 1.199 51 Y CA -1.025 56.918 58.100 -0.261 0.000 1.425 51 Y CB 0.060 38.486 38.460 -0.057 0.000 1.291 51 Y HN 0.423 nan 8.280 nan 0.000 0.562 52 P HA -0.237 nan 4.420 nan 0.000 0.216 52 P C 1.202 177.904 177.300 -0.997 0.000 1.150 52 P CA 2.150 64.990 63.100 -0.433 0.000 0.843 52 P CB 0.078 31.651 31.700 -0.211 0.000 0.787 53 R N -1.158 118.811 120.500 -0.886 0.000 2.159 53 R HA -0.098 4.239 4.340 -0.005 0.000 0.237 53 R C 1.278 177.101 176.300 -0.794 0.000 1.131 53 R CA 1.489 56.964 56.100 -1.041 0.000 0.982 53 R CB -1.472 28.402 30.300 -0.710 0.000 0.868 53 R HN 0.161 nan 8.270 nan 0.000 0.453 54 F N 1.009 120.738 119.950 -0.368 0.000 2.797 54 F HA 0.291 4.815 4.527 -0.006 0.000 0.302 54 F C 1.804 177.474 175.800 -0.217 0.000 1.130 54 F CA -0.500 57.365 58.000 -0.224 0.000 1.387 54 F CB -0.046 38.859 39.000 -0.159 0.000 1.107 54 F HN -0.106 nan 8.300 nan 0.000 0.577 55 I N 0.832 121.312 120.570 -0.151 0.000 2.226 55 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 55 I C -0.417 175.693 176.117 -0.013 0.000 1.100 55 I CA 1.359 62.603 61.300 -0.094 0.000 1.374 55 I CB -1.428 36.502 38.000 -0.117 0.000 1.057 55 I HN 0.040 nan 8.210 nan 0.000 0.413 56 P HA -0.158 nan 4.420 nan 0.000 0.216 56 P C 1.834 179.155 177.300 0.035 0.000 1.153 56 P CA 1.193 64.326 63.100 0.055 0.000 0.848 56 P CB 0.082 31.837 31.700 0.091 0.000 0.787 57 I N -0.291 120.306 120.570 0.045 0.000 2.315 57 I HA -0.161 4.006 4.170 -0.005 0.000 0.248 57 I C 2.021 178.139 176.117 0.002 0.000 1.117 57 I CA 1.140 62.462 61.300 0.036 0.000 1.404 57 I CB -1.116 36.925 38.000 0.068 0.000 1.071 57 I HN -0.177 nan 8.210 nan 0.000 0.419 58 A N 0.140 122.955 122.820 -0.008 0.000 1.877 58 A HA -0.239 4.078 4.320 -0.005 0.000 0.216 58 A C 2.448 180.012 177.584 -0.033 0.000 1.186 58 A CA 1.829 53.839 52.037 -0.045 0.000 0.620 58 A CB -0.675 18.287 19.000 -0.062 0.000 0.822 58 A HN 0.384 nan 8.150 nan 0.000 0.443 59 R N 0.396 120.885 120.500 -0.017 0.000 2.117 59 R HA -0.158 4.179 4.340 -0.005 0.000 0.243 59 R C 2.121 178.418 176.300 -0.005 0.000 1.143 59 R CA 2.244 58.337 56.100 -0.011 0.000 0.968 59 R CB -0.421 29.879 30.300 -0.000 0.000 0.863 59 R HN 0.612 nan 8.270 nan 0.000 0.444 60 K N -1.041 119.359 120.400 -0.001 0.000 2.001 60 K HA -0.090 4.227 4.320 -0.005 0.000 0.208 60 K C 1.656 178.259 176.600 0.005 0.000 1.048 60 K CA 1.893 58.183 56.287 0.005 0.000 0.932 60 K CB -0.194 32.312 32.500 0.010 0.000 0.715 60 K HN 0.207 nan 8.250 nan 0.000 0.437 61 T N 2.369 116.918 114.554 -0.008 0.000 2.665 61 T HA -0.182 4.164 4.350 -0.005 0.000 0.268 61 T C 1.881 176.590 174.700 0.015 0.000 1.035 61 T CA 1.694 63.790 62.100 -0.008 0.000 1.151 61 T CB -0.254 68.561 68.868 -0.088 0.000 0.862 61 T HN 0.168 nan 8.240 nan 0.000 0.438 62 L N 0.572 121.792 121.223 -0.005 0.000 2.046 62 L HA -0.084 4.253 4.340 -0.005 0.000 0.208 62 L C 2.719 179.596 176.870 0.013 0.000 1.077 62 L CA 1.412 56.254 54.840 0.004 0.000 0.747 62 L CB -0.475 41.576 42.059 -0.013 0.000 0.896 62 L HN 0.223 nan 8.230 nan 0.000 0.432 63 K N 0.584 120.989 120.400 0.009 0.000 2.025 63 K HA -0.202 4.115 4.320 -0.005 0.000 0.207 63 K C 1.923 178.533 176.600 0.017 0.000 1.049 63 K CA 1.543 57.836 56.287 0.010 0.000 0.933 63 K CB -0.009 32.495 32.500 0.007 0.000 0.714 63 K HN 0.288 nan 8.250 nan 0.000 0.438 64 E N 0.361 120.576 120.200 0.024 0.000 2.153 64 E HA -0.229 4.118 4.350 -0.005 0.000 0.194 64 E C 1.760 178.379 176.600 0.032 0.000 0.988 64 E CA 1.453 57.871 56.400 0.029 0.000 0.811 64 E CB 0.051 29.772 29.700 0.035 0.000 0.746 64 E HN 0.566 nan 8.360 nan 0.000 0.466 65 Q N -0.592 119.235 119.800 0.045 0.000 2.365 65 Q HA 0.126 4.463 4.340 -0.005 0.000 0.203 65 Q C 0.914 176.928 176.000 0.023 0.000 0.929 65 Q CA 0.565 56.394 55.803 0.043 0.000 0.948 65 Q CB 0.653 29.446 28.738 0.092 0.000 1.043 65 Q HN 0.160 nan 8.270 nan 0.000 0.505 66 G N 1.038 109.849 108.800 0.018 0.000 2.132 66 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.234 66 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.234 66 G C 0.305 175.212 174.900 0.011 0.000 0.989 66 G CA 0.364 45.471 45.100 0.011 0.000 0.676 66 G HN 0.644 nan 8.290 nan 0.000 0.522 67 T N -2.205 112.357 114.554 0.014 0.000 3.585 67 T HA 0.635 4.982 4.350 -0.005 0.000 0.252 67 T C -1.078 173.624 174.700 0.004 0.000 1.382 67 T CA -0.496 61.609 62.100 0.009 0.000 1.584 67 T CB 1.968 70.844 68.868 0.014 0.000 0.892 67 T HN 0.059 nan 8.240 nan 0.000 0.671 68 P HA -0.078 nan 4.420 nan 0.000 0.226 68 P C 1.330 178.626 177.300 -0.007 0.000 1.153 68 P CA 0.889 63.987 63.100 -0.002 0.000 0.777 68 P CB 0.305 32.004 31.700 -0.001 0.000 0.794 69 E N 0.387 120.583 120.200 -0.006 0.000 2.435 69 E HA -0.019 4.328 4.350 -0.005 0.000 0.195 69 E C 0.788 177.379 176.600 -0.015 0.000 1.029 69 E CA -0.069 56.326 56.400 -0.008 0.000 0.865 69 E CB -0.667 29.031 29.700 -0.004 0.000 0.833 69 E HN 0.288 nan 8.360 nan 0.000 0.510 70 I N 2.765 123.325 120.570 -0.016 0.000 2.598 70 I HA 0.035 4.202 4.170 -0.005 0.000 0.284 70 I C 0.934 177.023 176.117 -0.046 0.000 1.140 70 I CA 0.025 61.309 61.300 -0.027 0.000 1.420 70 I CB 0.361 38.349 38.000 -0.021 0.000 1.387 70 I HN -0.133 nan 8.210 nan 0.000 0.553 71 R N 6.094 126.551 120.500 -0.072 0.000 2.543 71 R HA 0.626 4.963 4.340 -0.005 0.000 0.268 71 R C -0.616 175.616 176.300 -0.114 0.000 1.067 71 R CA -0.616 55.429 56.100 -0.092 0.000 1.142 71 R CB 1.137 31.368 30.300 -0.116 0.000 1.110 71 R HN 0.525 nan 8.270 nan 0.000 0.549 72 I N 1.427 121.937 120.570 -0.099 0.000 2.410 72 I HA 0.283 4.450 4.170 -0.005 0.000 0.286 72 I C -0.631 175.428 176.117 -0.098 0.000 1.009 72 I CA -0.644 60.596 61.300 -0.101 0.000 1.111 72 I CB 1.625 39.578 38.000 -0.079 0.000 1.262 72 I HN 0.511 nan 8.210 nan 0.000 0.443 73 C N 3.829 123.074 119.300 -0.092 0.000 2.454 73 C HA 0.850 5.306 4.460 -0.005 0.000 0.336 73 C C 0.588 175.528 174.990 -0.082 0.000 1.189 73 C CA -0.239 58.780 59.018 0.003 0.000 1.877 73 C CB 1.770 29.587 27.740 0.128 0.000 2.348 73 C HN 0.813 nan 8.230 nan 0.000 0.508 74 T N 0.316 114.821 114.554 -0.082 0.000 2.681 74 T HA 0.760 5.107 4.350 -0.005 0.000 0.296 74 T C -1.177 173.427 174.700 -0.160 0.000 1.157 74 T CA -0.208 61.672 62.100 -0.366 0.000 1.025 74 T CB 1.575 70.277 68.868 -0.276 0.000 1.441 74 T HN 0.957 nan 8.240 nan 0.000 0.504 75 S N 0.421 115.939 115.700 -0.304 0.000 2.570 75 S HA 0.865 5.332 4.470 -0.005 0.000 0.286 75 S C -0.604 173.991 174.600 -0.009 0.000 1.099 75 S CA -0.491 57.636 58.200 -0.122 0.000 0.913 75 S CB 1.645 64.508 63.200 -0.560 0.000 1.085 75 S HN 1.156 nan 8.310 nan 0.000 0.480 76 T N -1.460 113.185 114.554 0.152 0.000 2.883 76 T HA 0.626 4.973 4.350 -0.005 0.000 0.296 76 T C -0.108 174.737 174.700 0.241 0.000 1.117 76 T CA -0.619 61.584 62.100 0.172 0.000 1.006 76 T CB 1.105 70.040 68.868 0.112 0.000 1.191 76 T HN 0.937 nan 8.240 nan 0.000 0.508 77 N N -0.582 118.234 118.700 0.193 0.000 2.708 77 N HA -0.179 4.558 4.740 -0.005 0.000 0.249 77 N C -1.022 174.620 175.510 0.220 0.000 1.097 77 N CA 0.675 53.828 53.050 0.171 0.000 0.710 77 N CB -1.538 37.023 38.487 0.124 0.000 1.032 77 N HN 0.692 nan 8.380 nan 0.000 0.551 78 F N 0.356 120.362 119.950 0.094 0.000 2.520 78 F HA 0.641 5.164 4.527 -0.007 0.000 0.322 78 F C -1.620 174.203 175.800 0.039 0.000 1.103 78 F CA -1.831 56.224 58.000 0.092 0.000 0.926 78 F CB 1.581 40.659 39.000 0.130 0.000 1.154 78 F HN -0.078 nan 8.300 nan 0.000 0.453 79 P HA 0.119 nan 4.420 nan 0.000 0.261 79 P C 0.308 177.337 177.300 -0.451 0.000 1.268 79 P CA 0.747 63.249 63.100 -0.997 0.000 0.833 79 P CB 0.046 31.090 31.700 -1.094 0.000 1.231 80 H N 0.177 119.215 119.070 -0.053 0.000 2.470 80 H HA 0.195 4.747 4.556 -0.005 0.000 0.289 80 H C 1.312 176.619 175.328 -0.034 0.000 1.033 80 H CA 0.801 56.840 56.048 -0.015 0.000 1.331 80 H CB -0.351 29.395 29.762 -0.025 0.000 1.414 80 H HN 0.179 nan 8.280 nan 0.000 0.545 81 G N 1.589 110.448 108.800 0.098 0.000 2.314 81 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.292 81 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.292 81 G C -0.431 174.412 174.900 -0.095 0.000 1.059 81 G CA 0.086 45.209 45.100 0.039 0.000 0.982 81 G HN 0.297 nan 8.290 nan 0.000 0.505 82 N N 0.504 119.184 118.700 -0.034 0.000 2.297 82 N HA 0.250 4.987 4.740 -0.005 0.000 0.232 82 N C 1.078 176.536 175.510 -0.086 0.000 1.311 82 N CA 0.424 53.432 53.050 -0.070 0.000 0.897 82 N CB 0.383 38.856 38.487 -0.023 0.000 1.137 82 N HN 0.532 nan 8.380 nan 0.000 0.449 83 D N -1.680 118.666 120.400 -0.091 0.000 2.463 83 D HA -0.014 4.623 4.640 -0.005 0.000 0.224 83 D C -0.524 175.741 176.300 -0.059 0.000 1.174 83 D CA -0.207 53.737 54.000 -0.093 0.000 0.829 83 D CB -0.322 40.417 40.800 -0.102 0.000 0.993 83 D HN 0.252 nan 8.370 nan 0.000 0.497 84 D N 0.942 121.318 120.400 -0.040 0.000 2.316 84 D HA 0.140 4.777 4.640 -0.005 0.000 0.245 84 D C 1.257 177.546 176.300 -0.019 0.000 1.171 84 D CA -0.412 53.573 54.000 -0.024 0.000 0.856 84 D CB 1.111 41.903 40.800 -0.013 0.000 1.090 84 D HN 0.034 nan 8.370 nan 0.000 0.476 85 I N 2.921 123.479 120.570 -0.019 0.000 2.286 85 I HA -0.211 3.956 4.170 -0.005 0.000 0.245 85 I C 1.804 177.918 176.117 -0.005 0.000 1.104 85 I CA 0.509 61.800 61.300 -0.015 0.000 1.397 85 I CB 0.067 38.059 38.000 -0.014 0.000 1.072 85 I HN 0.378 nan 8.210 nan 0.000 0.417 86 D N 1.193 121.591 120.400 -0.003 0.000 2.116 86 D HA -0.215 4.422 4.640 -0.005 0.000 0.193 86 D C 2.256 178.558 176.300 0.005 0.000 0.998 86 D CA 1.650 55.650 54.000 -0.000 0.000 0.836 86 D CB -0.243 40.557 40.800 -0.001 0.000 0.951 86 D HN 0.368 nan 8.370 nan 0.000 0.449 87 I N 1.131 121.706 120.570 0.008 0.000 2.202 87 I HA -0.203 3.964 4.170 -0.005 0.000 0.242 87 I C 2.618 178.751 176.117 0.027 0.000 1.091 87 I CA 0.846 62.157 61.300 0.017 0.000 1.368 87 I CB -0.253 37.758 38.000 0.019 0.000 1.058 87 I HN -0.080 nan 8.210 nan 0.000 0.410 88 A N 0.804 123.639 122.820 0.024 0.000 1.898 88 A HA -0.209 4.108 4.320 -0.005 0.000 0.216 88 A C 2.238 179.841 177.584 0.032 0.000 1.181 88 A CA 1.381 53.440 52.037 0.036 0.000 0.620 88 A CB -0.787 18.228 19.000 0.026 0.000 0.819 88 A HN 0.363 nan 8.150 nan 0.000 0.442 89 L N -0.149 121.084 121.223 0.017 0.000 2.046 89 L HA -0.064 4.273 4.340 -0.005 0.000 0.208 89 L C 2.649 179.527 176.870 0.014 0.000 1.077 89 L CA 2.264 57.112 54.840 0.013 0.000 0.747 89 L CB -0.825 41.236 42.059 0.003 0.000 0.896 89 L HN 0.338 nan 8.230 nan 0.000 0.432 90 A N -0.934 121.894 122.820 0.012 0.000 1.933 90 A HA -0.209 4.108 4.320 -0.005 0.000 0.218 90 A C 2.154 179.748 177.584 0.017 0.000 1.175 90 A CA 1.667 53.708 52.037 0.007 0.000 0.628 90 A CB -0.628 18.374 19.000 0.004 0.000 0.814 90 A HN 0.608 nan 8.150 nan 0.000 0.444 91 E N -0.860 119.360 120.200 0.033 0.000 2.160 91 E HA -0.140 4.207 4.350 -0.005 0.000 0.195 91 E C 1.946 178.580 176.600 0.057 0.000 0.991 91 E CA 1.608 58.040 56.400 0.053 0.000 0.810 91 E CB -0.234 29.508 29.700 0.069 0.000 0.742 91 E HN 0.611 nan 8.360 nan 0.000 0.466 92 T N 0.320 114.902 114.554 0.046 0.000 2.851 92 T HA -0.038 4.309 4.350 -0.005 0.000 0.262 92 T C 1.760 176.479 174.700 0.032 0.000 1.043 92 T CA 0.506 62.632 62.100 0.043 0.000 1.140 92 T CB -0.029 68.860 68.868 0.035 0.000 0.872 92 T HN 0.072 nan 8.240 nan 0.000 0.446 93 R N 0.705 121.215 120.500 0.017 0.000 2.152 93 R HA 0.019 4.356 4.340 -0.005 0.000 0.232 93 R C 2.533 178.827 176.300 -0.010 0.000 1.117 93 R CA 1.203 57.303 56.100 0.001 0.000 0.981 93 R CB -0.251 30.044 30.300 -0.009 0.000 0.870 93 R HN 0.354 nan 8.270 nan 0.000 0.451 94 A N 0.563 123.383 122.820 0.001 0.000 1.903 94 A HA 0.086 4.403 4.320 -0.005 0.000 0.213 94 A C 2.295 179.921 177.584 0.071 0.000 1.185 94 A CA 0.980 52.995 52.037 -0.036 0.000 0.628 94 A CB -0.368 18.613 19.000 -0.032 0.000 0.830 94 A HN 0.326 nan 8.150 nan 0.000 0.446 95 A N 0.485 123.397 122.820 0.154 0.000 1.903 95 A HA -0.215 4.102 4.320 -0.005 0.000 0.219 95 A C 2.109 179.769 177.584 0.126 0.000 1.191 95 A CA 1.859 54.003 52.037 0.179 0.000 0.638 95 A CB -0.734 18.316 19.000 0.083 0.000 0.823 95 A HN 0.506 nan 8.150 nan 0.000 0.451 96 I N -0.579 120.028 120.570 0.061 0.000 2.179 96 I HA -0.283 3.884 4.170 -0.005 0.000 0.242 96 I C 3.000 179.131 176.117 0.023 0.000 1.088 96 I CA 1.127 62.447 61.300 0.033 0.000 1.357 96 I CB -0.365 37.642 38.000 0.013 0.000 1.051 96 I HN 0.378 nan 8.210 nan 0.000 0.409 97 A N 0.025 122.835 122.820 -0.016 0.000 1.933 97 A HA -0.248 4.069 4.320 -0.005 0.000 0.218 97 A C 2.141 179.688 177.584 -0.063 0.000 1.175 97 A CA 1.466 53.460 52.037 -0.072 0.000 0.628 97 A CB -1.061 17.853 19.000 -0.144 0.000 0.814 97 A HN 0.410 nan 8.150 nan 0.000 0.444 98 Y N -0.787 119.494 120.300 -0.032 0.000 2.241 98 Y HA 0.020 4.567 4.550 -0.006 0.000 0.286 98 Y C 2.156 178.037 175.900 -0.030 0.000 1.166 98 Y CA 1.425 59.504 58.100 -0.036 0.000 1.203 98 Y CB -0.166 38.267 38.460 -0.045 0.000 0.977 98 Y HN 0.502 nan 8.280 nan 0.000 0.529 99 G N -1.963 106.915 108.800 0.129 0.000 2.273 99 G HA2 -0.024 3.933 3.960 -0.005 0.000 0.162 99 G HA3 -0.024 3.933 3.960 -0.005 0.000 0.162 99 G C 0.190 175.111 174.900 0.035 0.000 1.006 99 G CA -0.421 44.718 45.100 0.064 0.000 0.704 99 G HN 0.524 nan 8.290 nan 0.000 0.487 100 A N 0.624 123.468 122.820 0.039 0.000 2.531 100 A HA 0.463 4.780 4.320 -0.005 0.000 0.236 100 A C 1.222 178.804 177.584 -0.003 0.000 1.062 100 A CA 1.110 53.149 52.037 0.004 0.000 0.760 100 A CB 0.271 19.273 19.000 0.003 0.000 0.995 100 A HN 0.241 nan 8.150 nan 0.000 0.501 101 D N 0.200 120.588 120.400 -0.020 0.000 2.240 101 D HA 0.055 4.692 4.640 -0.005 0.000 0.206 101 D C 0.594 176.885 176.300 -0.014 0.000 0.963 101 D CA 1.458 55.445 54.000 -0.021 0.000 0.863 101 D CB 0.295 41.072 40.800 -0.039 0.000 0.973 101 D HN 0.443 nan 8.370 nan 0.000 0.501 102 S N -0.072 115.622 115.700 -0.009 0.000 2.549 102 S HA 0.482 4.949 4.470 -0.005 0.000 0.280 102 S C -1.316 173.305 174.600 0.035 0.000 1.109 102 S CA -0.636 57.574 58.200 0.016 0.000 0.905 102 S CB 1.992 65.209 63.200 0.028 0.000 1.081 102 S HN -0.179 nan 8.310 nan 0.000 0.477 103 V N 3.139 123.081 119.914 0.048 0.000 2.407 103 V HA 0.741 4.858 4.120 -0.005 0.000 0.291 103 V C 0.159 176.308 176.094 0.092 0.000 1.018 103 V CA -0.654 61.682 62.300 0.061 0.000 0.842 103 V CB 1.135 32.987 31.823 0.048 0.000 0.996 103 V HN 1.060 nan 8.190 nan 0.000 0.426 104 A N 4.880 127.786 122.820 0.143 0.000 2.294 104 A HA 0.648 4.965 4.320 -0.005 0.000 0.316 104 A C -0.310 177.390 177.584 0.194 0.000 1.359 104 A CA -0.290 51.846 52.037 0.166 0.000 0.956 104 A CB 0.838 19.966 19.000 0.213 0.000 1.155 104 A HN 0.785 nan 8.150 nan 0.000 0.544 105 V N 4.616 124.629 119.914 0.165 0.000 2.546 105 V HA 0.331 4.448 4.120 -0.005 0.000 0.284 105 V C 0.099 176.324 176.094 0.220 0.000 1.050 105 V CA -0.227 62.180 62.300 0.179 0.000 0.981 105 V CB 1.527 33.424 31.823 0.124 0.000 0.990 105 V HN 0.598 nan 8.190 nan 0.000 0.474 106 V N 7.946 128.006 119.914 0.244 0.000 2.488 106 V HA 0.196 4.313 4.120 -0.005 0.000 0.277 106 V C 0.220 176.469 176.094 0.258 0.000 1.046 106 V CA -0.346 62.111 62.300 0.261 0.000 0.986 106 V CB 0.791 32.753 31.823 0.232 0.000 0.989 106 V HN 0.761 nan 8.190 nan 0.000 0.475 107 F N 8.785 128.832 119.950 0.162 0.000 2.629 107 F HA 0.185 4.713 4.527 0.000 0.000 0.369 107 F C -1.475 174.431 175.800 0.178 0.000 1.125 107 F CA -1.587 56.507 58.000 0.158 0.000 1.330 107 F CB 0.672 39.769 39.000 0.163 0.000 1.071 107 F HN 0.361 nan 8.300 nan 0.000 0.595 108 P HA 0.006 nan 4.420 nan 0.000 0.252 108 P C -0.515 176.682 177.300 -0.171 0.000 1.727 108 P CA 0.153 63.061 63.100 -0.321 0.000 1.134 108 P CB -0.662 30.821 31.700 -0.362 0.000 1.876 109 Y N 2.345 122.721 120.300 0.126 0.000 2.337 109 Y HA 0.105 4.652 4.550 -0.006 0.000 0.293 109 Y C 2.243 178.227 175.900 0.140 0.000 1.123 109 Y CA 0.314 58.579 58.100 0.276 0.000 1.201 109 Y CB -0.936 37.688 38.460 0.274 0.000 1.011 109 Y HN -0.045 nan 8.280 nan 0.000 0.545 110 R N 0.957 121.237 120.500 -0.366 0.000 2.081 110 R HA -0.074 4.263 4.340 -0.005 0.000 0.235 110 R C 2.609 178.873 176.300 -0.060 0.000 1.131 110 R CA 1.223 57.218 56.100 -0.176 0.000 0.960 110 R CB -0.551 29.581 30.300 -0.280 0.000 0.856 110 R HN 0.525 nan 8.270 nan 0.000 0.436 111 A N 1.208 123.974 122.820 -0.091 0.000 1.940 111 A HA -0.173 4.144 4.320 -0.005 0.000 0.219 111 A C 2.067 179.668 177.584 0.029 0.000 1.176 111 A CA 1.258 53.269 52.037 -0.044 0.000 0.631 111 A CB -0.445 18.507 19.000 -0.081 0.000 0.814 111 A HN 0.299 nan 8.150 nan 0.000 0.446 112 L N -0.689 120.595 121.223 0.101 0.000 2.056 112 L HA -0.053 4.284 4.340 -0.005 0.000 0.207 112 L C 2.272 179.225 176.870 0.137 0.000 1.078 112 L CA 2.194 57.141 54.840 0.178 0.000 0.749 112 L CB -0.586 41.690 42.059 0.362 0.000 0.901 112 L HN 0.399 nan 8.230 nan 0.000 0.433 113 M N -0.250 119.434 119.600 0.140 0.000 2.446 113 M HA -0.075 4.402 4.480 -0.005 0.000 0.263 113 M C 1.678 178.019 176.300 0.068 0.000 1.066 113 M CA 1.441 56.806 55.300 0.110 0.000 1.087 113 M CB -0.476 32.201 32.600 0.129 0.000 1.406 113 M HN 0.466 nan 8.290 nan 0.000 0.459 114 A N -0.463 122.388 122.820 0.051 0.000 2.423 114 A HA 0.557 4.874 4.320 -0.005 0.000 0.246 114 A C 1.460 179.063 177.584 0.031 0.000 1.278 114 A CA 0.383 52.438 52.037 0.031 0.000 0.903 114 A CB -0.382 18.625 19.000 0.012 0.000 0.997 114 A HN 0.595 nan 8.150 nan 0.000 0.510 115 G N -0.194 108.634 108.800 0.046 0.000 2.159 115 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.227 115 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.227 115 G C -0.050 174.876 174.900 0.044 0.000 0.986 115 G CA 0.120 45.246 45.100 0.044 0.000 0.651 115 G HN 0.631 nan 8.290 nan 0.000 0.523 116 N N 1.105 119.832 118.700 0.045 0.000 2.527 116 N HA 0.410 5.147 4.740 -0.005 0.000 0.236 116 N C 1.160 176.711 175.510 0.070 0.000 0.999 116 N CA -0.203 52.871 53.050 0.041 0.000 0.935 116 N CB 0.698 39.194 38.487 0.016 0.000 1.132 116 N HN 0.497 nan 8.380 nan 0.000 0.511 117 E N 1.724 121.978 120.200 0.090 0.000 2.385 117 E HA -0.125 4.222 4.350 -0.005 0.000 0.194 117 E C 0.730 177.417 176.600 0.145 0.000 1.013 117 E CA 0.325 56.813 56.400 0.146 0.000 0.866 117 E CB 0.384 30.159 29.700 0.125 0.000 0.832 117 E HN 0.560 nan 8.360 nan 0.000 0.500 118 Q N 1.218 121.072 119.800 0.090 0.000 2.212 118 Q HA -0.049 4.288 4.340 -0.005 0.000 0.199 118 Q C 2.040 178.123 176.000 0.139 0.000 0.950 118 Q CA 0.716 56.584 55.803 0.108 0.000 0.863 118 Q CB -0.031 28.738 28.738 0.051 0.000 0.944 118 Q HN 0.157 nan 8.270 nan 0.000 0.465 119 V N -0.067 119.879 119.914 0.054 0.000 2.358 119 V HA -0.109 4.007 4.120 -0.005 0.000 0.246 119 V C 1.953 178.008 176.094 -0.065 0.000 1.047 119 V CA 2.239 64.538 62.300 -0.002 0.000 1.035 119 V CB -0.956 30.839 31.823 -0.046 0.000 0.658 119 V HN 0.581 nan 8.190 nan 0.000 0.452 120 G N -0.926 107.780 108.800 -0.157 0.000 2.469 120 G HA2 -0.378 3.579 3.960 -0.005 0.000 0.219 120 G HA3 -0.378 3.579 3.960 -0.005 0.000 0.219 120 G C 1.573 176.492 174.900 0.031 0.000 1.150 120 G CA 1.324 46.185 45.100 -0.398 0.000 0.763 120 G HN 0.586 nan 8.290 nan 0.000 0.561 121 F N 1.723 121.709 119.950 0.061 0.000 2.113 121 F HA -0.015 4.505 4.527 -0.013 0.000 0.297 121 F C 2.173 178.005 175.800 0.053 0.000 1.103 121 F CA 1.881 59.941 58.000 0.100 0.000 1.248 121 F CB 0.046 39.098 39.000 0.088 0.000 0.999 121 F HN 0.078 nan 8.300 nan 0.000 0.475 122 D N 0.472 120.955 120.400 0.137 0.000 2.194 122 D HA -0.121 4.516 4.640 -0.005 0.000 0.204 122 D C 2.332 178.593 176.300 -0.065 0.000 0.964 122 D CA 0.952 54.976 54.000 0.040 0.000 0.846 122 D CB -0.422 40.456 40.800 0.130 0.000 0.962 122 D HN 0.392 nan 8.370 nan 0.000 0.490 123 L N 0.418 121.602 121.223 -0.066 0.000 2.027 123 L HA -0.134 4.203 4.340 -0.005 0.000 0.206 123 L C 2.238 179.065 176.870 -0.072 0.000 1.074 123 L CA 0.863 55.662 54.840 -0.068 0.000 0.745 123 L CB -0.043 41.959 42.059 -0.095 0.000 0.898 123 L HN -0.156 nan 8.230 nan 0.000 0.433 124 V N 0.279 120.142 119.914 -0.085 0.000 2.343 124 V HA -0.300 3.817 4.120 -0.005 0.000 0.247 124 V C 2.595 178.620 176.094 -0.115 0.000 1.051 124 V CA 2.105 64.376 62.300 -0.047 0.000 1.036 124 V CB -0.625 31.215 31.823 0.028 0.000 0.654 124 V HN 0.473 nan 8.190 nan 0.000 0.451 125 K N 0.241 120.495 120.400 -0.243 0.000 2.062 125 K HA -0.118 4.199 4.320 -0.005 0.000 0.205 125 K C 2.209 178.733 176.600 -0.126 0.000 1.051 125 K CA 1.413 57.543 56.287 -0.262 0.000 0.941 125 K CB -0.256 31.953 32.500 -0.485 0.000 0.719 125 K HN 0.401 nan 8.250 nan 0.000 0.440 126 A N 1.020 123.784 122.820 -0.094 0.000 1.908 126 A HA -0.198 4.119 4.320 -0.005 0.000 0.218 126 A C 2.447 180.013 177.584 -0.030 0.000 1.181 126 A CA 1.818 53.829 52.037 -0.044 0.000 0.627 126 A CB -0.990 17.993 19.000 -0.028 0.000 0.818 126 A HN 0.556 nan 8.150 nan 0.000 0.445 127 C N -1.137 118.147 119.300 -0.027 0.000 2.450 127 C HA 0.034 4.491 4.460 -0.005 0.000 0.279 127 C C 2.648 177.633 174.990 -0.008 0.000 1.335 127 C CA 1.284 60.297 59.018 -0.007 0.000 1.749 127 C CB -0.739 27.007 27.740 0.010 0.000 1.963 127 C HN 0.722 nan 8.230 nan 0.000 0.501 128 K N 1.850 122.236 120.400 -0.024 0.000 2.097 128 K HA -0.119 4.198 4.320 -0.005 0.000 0.206 128 K C 1.796 178.386 176.600 -0.017 0.000 1.049 128 K CA 1.599 57.874 56.287 -0.020 0.000 0.933 128 K CB -0.387 32.091 32.500 -0.037 0.000 0.717 128 K HN 0.552 nan 8.250 nan 0.000 0.442 129 E N -0.331 119.856 120.200 -0.022 0.000 2.153 129 E HA -0.151 4.196 4.350 -0.005 0.000 0.194 129 E C 1.897 178.493 176.600 -0.007 0.000 0.988 129 E CA 1.086 57.479 56.400 -0.013 0.000 0.811 129 E CB -0.135 29.558 29.700 -0.012 0.000 0.746 129 E HN 0.460 nan 8.360 nan 0.000 0.466 130 A N 0.937 123.754 122.820 -0.006 0.000 1.903 130 A HA -0.085 4.232 4.320 -0.005 0.000 0.213 130 A C 2.456 180.040 177.584 -0.000 0.000 1.185 130 A CA 0.619 52.654 52.037 -0.003 0.000 0.628 130 A CB -0.683 18.316 19.000 -0.001 0.000 0.830 130 A HN 0.301 nan 8.150 nan 0.000 0.446 131 C N -0.637 118.664 119.300 0.002 0.000 2.413 131 C HA -0.039 4.418 4.460 -0.005 0.000 0.277 131 C C 3.309 178.300 174.990 0.001 0.000 1.228 131 C CA 1.027 60.047 59.018 0.004 0.000 1.731 131 C CB -1.367 26.377 27.740 0.007 0.000 2.042 131 C HN 0.689 nan 8.230 nan 0.000 0.468 132 A N 0.686 123.505 122.820 -0.001 0.000 1.865 132 A HA -0.020 4.297 4.320 -0.005 0.000 0.217 132 A C 2.406 179.989 177.584 -0.001 0.000 1.191 132 A CA 2.379 54.415 52.037 -0.001 0.000 0.623 132 A CB -1.178 17.821 19.000 -0.001 0.000 0.826 132 A HN 0.657 nan 8.150 nan 0.000 0.444 133 A N -0.808 122.012 122.820 -0.001 0.000 2.042 133 A HA 0.112 4.429 4.320 -0.005 0.000 0.222 133 A C 2.009 179.592 177.584 -0.002 0.000 1.167 133 A CA 2.171 54.208 52.037 -0.001 0.000 0.649 133 A CB -0.626 18.373 19.000 -0.002 0.000 0.809 133 A HN 1.321 nan 8.150 nan 0.000 0.457 134 A N -1.486 121.333 122.820 -0.002 0.000 2.535 134 A HA 0.390 4.707 4.320 -0.005 0.000 0.273 134 A C 0.493 178.076 177.584 -0.002 0.000 1.267 134 A CA 0.250 52.285 52.037 -0.002 0.000 0.940 134 A CB -0.137 18.862 19.000 -0.001 0.000 1.101 134 A HN 0.436 nan 8.150 nan 0.000 0.521 135 N N -0.701 117.998 118.700 -0.002 0.000 2.721 135 N HA -0.133 4.604 4.740 -0.005 0.000 0.249 135 N C -0.386 175.121 175.510 -0.005 0.000 1.072 135 N CA 1.137 54.184 53.050 -0.004 0.000 0.710 135 N CB -1.697 36.787 38.487 -0.004 0.000 0.993 135 N HN 0.299 nan 8.380 nan 0.000 0.547 136 V N 0.884 120.797 119.914 -0.002 0.000 2.547 136 V HA 0.388 4.505 4.120 -0.005 0.000 0.299 136 V C 1.029 177.122 176.094 -0.001 0.000 1.040 136 V CA -0.840 61.460 62.300 -0.001 0.000 0.913 136 V CB 2.099 33.925 31.823 0.005 0.000 0.992 136 V HN 0.127 nan 8.190 nan 0.000 0.449 137 L N 4.297 125.518 121.223 -0.004 0.000 2.439 137 L HA 0.340 4.677 4.340 -0.005 0.000 0.269 137 L C -0.323 176.552 176.870 0.009 0.000 1.179 137 L CA -0.242 54.595 54.840 -0.005 0.000 0.828 137 L CB 0.855 42.905 42.059 -0.015 0.000 1.106 137 L HN 0.471 nan 8.230 nan 0.000 0.467 138 L N 3.235 124.464 121.223 0.009 0.000 2.298 138 L HA 0.619 4.956 4.340 -0.005 0.000 0.284 138 L C -0.054 176.832 176.870 0.026 0.000 1.013 138 L CA 0.046 54.900 54.840 0.023 0.000 0.824 138 L CB 1.164 43.235 42.059 0.020 0.000 1.221 138 L HN 0.632 nan 8.230 nan 0.000 0.418 139 A N 4.731 127.574 122.820 0.038 0.000 2.303 139 A HA 0.796 5.113 4.320 -0.005 0.000 0.317 139 A C -0.992 176.629 177.584 0.062 0.000 1.149 139 A CA -0.549 51.506 52.037 0.031 0.000 0.822 139 A CB 1.292 20.302 19.000 0.016 0.000 1.131 139 A HN 0.521 nan 8.150 nan 0.000 0.493 140 V N 3.090 123.040 119.914 0.060 0.000 2.444 140 V HA 0.327 4.444 4.120 -0.005 0.000 0.294 140 V C -0.414 175.732 176.094 0.087 0.000 1.022 140 V CA -0.122 62.243 62.300 0.108 0.000 0.850 140 V CB 1.197 33.100 31.823 0.134 0.000 0.992 140 V HN 0.721 nan 8.190 nan 0.000 0.426 141 I N 5.906 126.554 120.570 0.129 0.000 2.325 141 I HA 0.337 4.504 4.170 -0.005 0.000 0.291 141 I C 1.131 177.333 176.117 0.141 0.000 1.019 141 I CA -0.113 61.244 61.300 0.095 0.000 1.302 141 I CB 1.386 39.461 38.000 0.124 0.000 1.401 141 I HN 0.743 nan 8.210 nan 0.000 0.485 142 I N 1.535 122.132 120.570 0.045 0.000 3.854 142 I HA 0.347 4.514 4.170 -0.005 0.000 0.312 142 I C 0.337 176.401 176.117 -0.088 0.000 1.273 142 I CA 0.025 61.338 61.300 0.021 0.000 1.298 142 I CB 0.194 38.102 38.000 -0.152 0.000 1.071 142 I HN 0.599 nan 8.210 nan 0.000 0.428 143 E N 2.420 122.524 120.200 -0.160 0.000 2.271 143 E HA -0.181 4.166 4.350 -0.005 0.000 0.215 143 E C 1.032 177.450 176.600 -0.303 0.000 1.256 143 E CA 0.740 56.932 56.400 -0.347 0.000 0.678 143 E CB -1.591 27.589 29.700 -0.867 0.000 1.187 143 E HN 0.776 nan 8.360 nan 0.000 0.392 144 T N -2.623 111.843 114.554 -0.146 0.000 2.737 144 T HA -0.183 4.164 4.350 -0.005 0.000 0.269 144 T C 1.881 176.528 174.700 -0.088 0.000 1.040 144 T CA 1.444 63.492 62.100 -0.086 0.000 1.142 144 T CB -0.350 68.507 68.868 -0.019 0.000 0.861 144 T HN 0.494 nan 8.240 nan 0.000 0.456 145 G N 0.552 109.292 108.800 -0.099 0.000 2.598 145 G HA2 -0.014 3.943 3.960 -0.005 0.000 0.215 145 G HA3 -0.014 3.943 3.960 -0.005 0.000 0.215 145 G C 1.585 176.436 174.900 -0.081 0.000 1.131 145 G CA 0.241 45.301 45.100 -0.067 0.000 0.785 145 G HN 0.492 nan 8.290 nan 0.000 0.539 146 E N -0.147 119.951 120.200 -0.170 0.000 2.340 146 E HA 0.176 4.523 4.350 -0.005 0.000 0.198 146 E C 2.568 179.155 176.600 -0.023 0.000 0.961 146 E CA -0.192 56.148 56.400 -0.100 0.000 0.905 146 E CB 0.032 29.636 29.700 -0.160 0.000 0.884 146 E HN 0.378 nan 8.360 nan 0.000 0.491 147 L N 0.688 121.868 121.223 -0.072 0.000 2.056 147 L HA -0.162 4.175 4.340 -0.005 0.000 0.207 147 L C 1.633 178.515 176.870 0.020 0.000 1.078 147 L CA 1.249 56.100 54.840 0.018 0.000 0.749 147 L CB -0.236 41.821 42.059 -0.004 0.000 0.901 147 L HN 0.127 nan 8.230 nan 0.000 0.433 148 K N -1.123 119.275 120.400 -0.003 0.000 7.382 148 K HA -0.260 4.057 4.320 -0.005 0.000 0.476 148 K C 0.124 176.729 176.600 0.008 0.000 0.371 148 K CA 2.102 58.392 56.287 0.005 0.000 1.942 148 K CB -1.117 31.392 32.500 0.015 0.000 0.717 148 K HN 0.290 nan 8.250 nan 0.000 0.835 149 D N 0.543 120.951 120.400 0.015 0.000 2.389 149 D HA 0.025 4.662 4.640 -0.005 0.000 0.247 149 D C 1.135 177.438 176.300 0.004 0.000 1.128 149 D CA 0.649 54.656 54.000 0.012 0.000 0.884 149 D CB 1.256 42.067 40.800 0.019 0.000 1.194 149 D HN 0.343 nan 8.370 nan 0.000 0.441 150 E N 2.494 122.693 120.200 -0.002 0.000 2.130 150 E HA -0.302 4.045 4.350 -0.005 0.000 0.196 150 E C 1.574 178.170 176.600 -0.008 0.000 0.998 150 E CA 1.610 58.005 56.400 -0.010 0.000 0.806 150 E CB 0.019 29.710 29.700 -0.015 0.000 0.738 150 E HN 0.452 nan 8.360 nan 0.000 0.459 151 A N 0.952 123.772 122.820 -0.000 0.000 1.933 151 A HA -0.096 4.221 4.320 -0.005 0.000 0.218 151 A C 2.267 179.857 177.584 0.009 0.000 1.175 151 A CA 1.394 53.434 52.037 0.004 0.000 0.628 151 A CB -0.554 18.452 19.000 0.010 0.000 0.814 151 A HN 0.361 nan 8.150 nan 0.000 0.444 152 L N -0.795 120.438 121.223 0.016 0.000 2.131 152 L HA -0.049 4.288 4.340 -0.005 0.000 0.206 152 L C 2.411 179.281 176.870 -0.001 0.000 1.087 152 L CA 0.698 55.555 54.840 0.027 0.000 0.767 152 L CB -0.412 41.678 42.059 0.052 0.000 0.917 152 L HN 0.353 nan 8.230 nan 0.000 0.441 153 I N -0.372 120.191 120.570 -0.012 0.000 2.163 153 I HA -0.333 3.834 4.170 -0.005 0.000 0.243 153 I C 2.792 178.881 176.117 -0.047 0.000 1.085 153 I CA 1.389 62.669 61.300 -0.035 0.000 1.347 153 I CB -0.363 37.623 38.000 -0.023 0.000 1.044 153 I HN 0.210 nan 8.210 nan 0.000 0.408 154 R N 0.629 121.110 120.500 -0.033 0.000 2.083 154 R HA -0.226 4.111 4.340 -0.005 0.000 0.237 154 R C 2.370 178.651 176.300 -0.033 0.000 1.137 154 R CA 1.662 57.744 56.100 -0.031 0.000 0.951 154 R CB -0.249 30.038 30.300 -0.021 0.000 0.851 154 R HN 0.140 nan 8.270 nan 0.000 0.434 155 K N 0.368 120.755 120.400 -0.022 0.000 2.025 155 K HA -0.042 4.275 4.320 -0.005 0.000 0.207 155 K C 1.880 178.447 176.600 -0.054 0.000 1.049 155 K CA 1.435 57.719 56.287 -0.005 0.000 0.933 155 K CB -0.243 32.276 32.500 0.032 0.000 0.714 155 K HN 0.164 nan 8.250 nan 0.000 0.438 156 A N 0.028 122.761 122.820 -0.144 0.000 1.908 156 A HA -0.192 4.125 4.320 -0.005 0.000 0.218 156 A C 2.221 179.541 177.584 -0.439 0.000 1.181 156 A CA 2.337 54.076 52.037 -0.497 0.000 0.627 156 A CB -0.885 17.783 19.000 -0.553 0.000 0.818 156 A HN 0.350 nan 8.150 nan 0.000 0.445 157 S N -0.412 115.161 115.700 -0.211 0.000 2.368 157 S HA -0.106 4.361 4.470 -0.005 0.000 0.225 157 S C 2.008 176.574 174.600 -0.057 0.000 1.030 157 S CA 1.428 59.558 58.200 -0.117 0.000 0.999 157 S CB -0.287 62.883 63.200 -0.051 0.000 0.844 157 S HN 0.741 nan 8.310 nan 0.000 0.459 158 E N 1.153 121.338 120.200 -0.027 0.000 2.047 158 E HA 0.006 4.353 4.350 -0.005 0.000 0.191 158 E C 2.054 178.700 176.600 0.076 0.000 0.987 158 E CA 0.934 57.350 56.400 0.027 0.000 0.799 158 E CB -0.689 29.030 29.700 0.032 0.000 0.752 158 E HN 0.659 nan 8.360 nan 0.000 0.449 159 I N 1.289 121.915 120.570 0.093 0.000 2.226 159 I HA -0.248 3.919 4.170 -0.005 0.000 0.245 159 I C 2.593 178.854 176.117 0.240 0.000 1.100 159 I CA 1.360 62.803 61.300 0.238 0.000 1.374 159 I CB -0.424 37.771 38.000 0.326 0.000 1.057 159 I HN 0.157 nan 8.210 nan 0.000 0.413 160 S N 1.020 116.785 115.700 0.108 0.000 2.359 160 S HA -0.180 4.287 4.470 -0.005 0.000 0.224 160 S C 2.017 176.665 174.600 0.079 0.000 1.035 160 S CA 1.526 59.789 58.200 0.105 0.000 1.018 160 S CB -0.414 62.789 63.200 0.006 0.000 0.876 160 S HN 0.329 nan 8.310 nan 0.000 0.448 161 I N 1.336 121.948 120.570 0.070 0.000 2.179 161 I HA -0.228 3.939 4.170 -0.005 0.000 0.242 161 I C 2.415 178.593 176.117 0.102 0.000 1.088 161 I CA 1.277 62.621 61.300 0.074 0.000 1.357 161 I CB -0.311 37.728 38.000 0.065 0.000 1.051 161 I HN 0.210 nan 8.210 nan 0.000 0.409 162 K N 0.807 121.302 120.400 0.158 0.000 2.113 162 K HA -0.163 4.154 4.320 -0.005 0.000 0.208 162 K C 1.966 178.725 176.600 0.264 0.000 1.047 162 K CA 1.579 58.014 56.287 0.247 0.000 0.928 162 K CB -0.268 32.422 32.500 0.316 0.000 0.716 162 K HN 0.344 nan 8.250 nan 0.000 0.446 163 A N 0.054 122.919 122.820 0.076 0.000 2.235 163 A HA 0.169 4.486 4.320 -0.005 0.000 0.208 163 A C 1.257 178.748 177.584 -0.155 0.000 1.172 163 A CA 0.895 52.724 52.037 -0.346 0.000 0.786 163 A CB -0.186 18.491 19.000 -0.539 0.000 0.804 163 A HN 0.435 nan 8.150 nan 0.000 0.479 164 G N -2.119 106.665 108.800 -0.027 0.000 2.138 164 G HA2 0.177 4.133 3.960 -0.005 0.000 0.193 164 G HA3 0.177 4.133 3.960 -0.005 0.000 0.193 164 G C 0.338 175.242 174.900 0.006 0.000 0.998 164 G CA 0.027 45.123 45.100 -0.006 0.000 0.668 164 G HN 1.539 nan 8.290 nan 0.000 0.516 165 A N 0.211 123.043 122.820 0.021 0.000 2.567 165 A HA 0.457 4.774 4.320 -0.005 0.000 0.240 165 A C 1.222 178.822 177.584 0.027 0.000 1.053 165 A CA 1.065 53.120 52.037 0.030 0.000 0.755 165 A CB 0.270 19.298 19.000 0.046 0.000 0.978 165 A HN 0.272 nan 8.150 nan 0.000 0.507 166 D N 0.845 121.253 120.400 0.014 0.000 2.305 166 D HA 0.025 4.662 4.640 -0.005 0.000 0.206 166 D C -0.156 176.138 176.300 -0.010 0.000 0.974 166 D CA 0.933 54.931 54.000 -0.002 0.000 0.871 166 D CB 0.209 40.996 40.800 -0.022 0.000 0.947 166 D HN 0.538 nan 8.370 nan 0.000 0.516 167 N N 0.258 118.957 118.700 -0.002 0.000 2.331 167 N HA 0.331 5.068 4.740 -0.005 0.000 0.280 167 N C -0.709 174.808 175.510 0.011 0.000 1.155 167 N CA -0.517 52.527 53.050 -0.010 0.000 0.822 167 N CB 2.871 41.317 38.487 -0.067 0.000 1.619 167 N HN -0.047 nan 8.380 nan 0.000 0.476 168 I N -1.442 119.154 120.570 0.043 0.000 2.493 168 I HA 0.763 4.930 4.170 -0.005 0.000 0.298 168 I C -0.703 175.402 176.117 -0.021 0.000 0.998 168 I CA -0.929 60.400 61.300 0.049 0.000 1.137 168 I CB 1.821 39.882 38.000 0.101 0.000 1.310 168 I HN -0.023 nan 8.210 nan 0.000 0.445 169 V N 3.603 123.480 119.914 -0.062 0.000 2.638 169 V HA 0.241 4.358 4.120 -0.005 0.000 0.306 169 V C 1.182 177.215 176.094 -0.100 0.000 1.052 169 V CA -0.017 62.168 62.300 -0.192 0.000 0.885 169 V CB 1.734 33.450 31.823 -0.179 0.000 0.999 169 V HN 1.000 nan 8.190 nan 0.000 0.424 170 T N 1.011 115.487 114.554 -0.129 0.000 2.684 170 T HA -0.056 4.291 4.350 -0.005 0.000 0.267 170 T C 0.681 175.345 174.700 -0.060 0.000 1.036 170 T CA 1.610 63.696 62.100 -0.023 0.000 1.148 170 T CB -0.010 68.874 68.868 0.026 0.000 0.863 170 T HN 0.653 nan 8.240 nan 0.000 0.436 171 S N -0.575 115.073 115.700 -0.086 0.000 2.588 171 S HA 0.484 4.951 4.470 -0.005 0.000 0.269 171 S C 0.842 175.412 174.600 -0.049 0.000 1.157 171 S CA -0.289 57.863 58.200 -0.079 0.000 0.824 171 S CB 1.774 64.933 63.200 -0.068 0.000 1.126 171 S HN 0.538 nan 8.310 nan 0.000 0.464 172 T N -1.597 112.925 114.554 -0.053 0.000 3.035 172 T HA 0.349 4.696 4.350 -0.005 0.000 0.259 172 T C 1.543 176.287 174.700 0.074 0.000 1.078 172 T CA 1.047 63.140 62.100 -0.011 0.000 1.132 172 T CB -0.421 68.257 68.868 -0.317 0.000 0.900 172 T HN 1.877 nan 8.240 nan 0.000 0.480 173 G N 1.511 110.315 108.800 0.007 0.000 2.179 173 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.260 173 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.260 173 G C 0.811 175.735 174.900 0.039 0.000 0.977 173 G CA 0.349 45.472 45.100 0.038 0.000 0.641 173 G HN 0.499 nan 8.290 nan 0.000 0.533 174 K N -0.069 120.321 120.400 -0.017 0.000 2.387 174 K HA 0.440 4.757 4.320 -0.005 0.000 0.203 174 K C 0.979 177.567 176.600 -0.021 0.000 1.030 174 K CA 0.907 57.179 56.287 -0.026 0.000 1.099 174 K CB 0.900 33.320 32.500 -0.133 0.000 0.863 174 K HN 0.918 nan 8.250 nan 0.000 0.529 175 V N -4.091 115.810 119.914 -0.021 0.000 3.158 175 V HA 0.669 4.786 4.120 -0.005 0.000 0.315 175 V C 1.338 177.433 176.094 0.002 0.000 1.148 175 V CA -0.594 61.705 62.300 -0.002 0.000 1.042 175 V CB 1.330 33.144 31.823 -0.015 0.000 1.101 175 V HN -0.107 nan 8.190 nan 0.000 0.448 176 A N 0.401 123.227 122.820 0.010 0.000 1.877 176 A HA 0.143 4.460 4.320 -0.005 0.000 0.216 176 A C 1.027 178.616 177.584 0.008 0.000 1.186 176 A CA 1.853 53.898 52.037 0.013 0.000 0.620 176 A CB -0.574 18.436 19.000 0.018 0.000 0.822 176 A HN 1.089 nan 8.150 nan 0.000 0.443 177 V N 0.089 120.003 119.914 0.000 0.000 2.350 177 V HA 0.571 4.688 4.120 -0.005 0.000 0.276 177 V C 0.893 176.982 176.094 -0.008 0.000 1.028 177 V CA -0.338 61.964 62.300 0.002 0.000 0.860 177 V CB 0.568 32.394 31.823 0.003 0.000 0.990 177 V HN 0.475 nan 8.190 nan 0.000 0.453 178 G N 2.951 111.753 108.800 0.003 0.000 2.543 178 G HA2 0.608 4.565 3.960 -0.005 0.000 0.267 178 G HA3 0.608 4.565 3.960 -0.005 0.000 0.267 178 G C 0.345 175.264 174.900 0.031 0.000 1.406 178 G CA -0.293 44.806 45.100 -0.001 0.000 1.048 178 G HN 1.121 nan 8.290 nan 0.000 0.548 179 A N -0.492 122.357 122.820 0.049 0.000 2.622 179 A HA 0.427 4.744 4.320 -0.005 0.000 0.235 179 A C 0.935 178.635 177.584 0.194 0.000 1.013 179 A CA 1.289 53.412 52.037 0.142 0.000 0.765 179 A CB -0.778 18.315 19.000 0.155 0.000 0.921 179 A HN 1.683 nan 8.150 nan 0.000 0.506 180 T N 0.187 114.869 114.554 0.214 0.000 2.916 180 T HA 0.653 5.000 4.350 -0.005 0.000 0.292 180 T C -2.253 172.549 174.700 0.170 0.000 1.055 180 T CA -1.696 60.522 62.100 0.197 0.000 1.009 180 T CB 1.866 70.791 68.868 0.095 0.000 1.118 180 T HN 0.192 nan 8.240 nan 0.000 0.497 181 P HA -0.116 nan 4.420 nan 0.000 0.216 181 P C 1.361 178.599 177.300 -0.103 0.000 1.150 181 P CA 1.057 64.041 63.100 -0.193 0.000 0.843 181 P CB 0.223 31.820 31.700 -0.171 0.000 0.787 182 E N -0.532 119.645 120.200 -0.039 0.000 2.072 182 E HA -0.127 4.220 4.350 -0.005 0.000 0.190 182 E C 1.840 178.424 176.600 -0.027 0.000 0.982 182 E CA 1.556 57.932 56.400 -0.040 0.000 0.803 182 E CB -0.153 29.533 29.700 -0.023 0.000 0.755 182 E HN 0.232 nan 8.360 nan 0.000 0.453 183 S N 0.772 116.485 115.700 0.021 0.000 2.402 183 S HA -0.076 4.391 4.470 -0.005 0.000 0.229 183 S C 2.136 176.757 174.600 0.035 0.000 1.021 183 S CA 0.839 59.062 58.200 0.037 0.000 0.974 183 S CB -0.145 63.101 63.200 0.077 0.000 0.800 183 S HN 0.373 nan 8.310 nan 0.000 0.484 184 A N 2.310 125.176 122.820 0.075 0.000 1.897 184 A HA 0.013 4.330 4.320 -0.005 0.000 0.215 184 A C 2.243 179.628 177.584 -0.331 0.000 1.181 184 A CA 1.339 53.374 52.037 -0.003 0.000 0.620 184 A CB -0.606 18.565 19.000 0.285 0.000 0.821 184 A HN 0.471 nan 8.150 nan 0.000 0.443 185 R N -0.204 120.172 120.500 -0.207 0.000 2.081 185 R HA -0.065 4.272 4.340 -0.005 0.000 0.235 185 R C 1.901 178.076 176.300 -0.209 0.000 1.131 185 R CA 1.681 57.643 56.100 -0.230 0.000 0.960 185 R CB -0.410 29.784 30.300 -0.177 0.000 0.856 185 R HN 0.531 nan 8.270 nan 0.000 0.436 186 I N 0.459 120.943 120.570 -0.144 0.000 2.208 186 I HA -0.340 3.827 4.170 -0.005 0.000 0.245 186 I C 2.421 178.464 176.117 -0.124 0.000 1.097 186 I CA 1.491 62.725 61.300 -0.110 0.000 1.363 186 I CB -0.146 37.815 38.000 -0.065 0.000 1.051 186 I HN 0.319 nan 8.210 nan 0.000 0.413 187 M N -0.600 118.905 119.600 -0.158 0.000 2.099 187 M HA -0.209 4.268 4.480 -0.005 0.000 0.262 187 M C 2.487 178.685 176.300 -0.171 0.000 1.067 187 M CA 1.806 57.027 55.300 -0.133 0.000 1.124 187 M CB -0.319 32.250 32.600 -0.051 0.000 1.353 187 M HN 0.194 nan 8.290 nan 0.000 0.410 188 M N -0.192 119.199 119.600 -0.348 0.000 2.106 188 M HA -0.252 4.225 4.480 -0.005 0.000 0.259 188 M C 1.877 178.122 176.300 -0.091 0.000 1.068 188 M CA 1.782 56.962 55.300 -0.200 0.000 1.100 188 M CB -0.676 31.707 32.600 -0.362 0.000 1.351 188 M HN 0.287 nan 8.290 nan 0.000 0.404 189 E N -0.287 119.810 120.200 -0.170 0.000 2.097 189 E HA -0.197 4.150 4.350 -0.005 0.000 0.196 189 E C 1.929 178.498 176.600 -0.051 0.000 1.000 189 E CA 1.466 57.790 56.400 -0.126 0.000 0.804 189 E CB -0.092 29.529 29.700 -0.132 0.000 0.740 189 E HN 0.303 nan 8.360 nan 0.000 0.454 190 V N 0.998 120.888 119.914 -0.040 0.000 2.407 190 V HA -0.267 3.850 4.120 -0.005 0.000 0.248 190 V C 2.149 178.254 176.094 0.019 0.000 1.055 190 V CA 1.525 63.819 62.300 -0.011 0.000 1.049 190 V CB -0.355 31.461 31.823 -0.012 0.000 0.662 190 V HN 0.275 nan 8.190 nan 0.000 0.455 191 I N -0.427 120.169 120.570 0.043 0.000 2.179 191 I HA -0.259 3.908 4.170 -0.005 0.000 0.242 191 I C 2.738 178.883 176.117 0.047 0.000 1.088 191 I CA 1.877 63.206 61.300 0.048 0.000 1.357 191 I CB -0.417 37.607 38.000 0.040 0.000 1.051 191 I HN 0.203 nan 8.210 nan 0.000 0.409 192 R N 0.906 121.492 120.500 0.144 0.000 2.062 192 R HA -0.189 4.148 4.340 -0.005 0.000 0.231 192 R C 1.867 178.194 176.300 0.045 0.000 1.136 192 R CA 2.049 58.247 56.100 0.163 0.000 0.948 192 R CB -0.274 30.101 30.300 0.124 0.000 0.845 192 R HN 0.263 nan 8.270 nan 0.000 0.430 193 D N 0.297 120.706 120.400 0.014 0.000 2.228 193 D HA -0.188 4.449 4.640 -0.005 0.000 0.203 193 D C 1.600 177.905 176.300 0.008 0.000 0.988 193 D CA 1.404 55.404 54.000 -0.000 0.000 0.864 193 D CB -0.024 40.768 40.800 -0.013 0.000 0.928 193 D HN 0.393 nan 8.370 nan 0.000 0.469 194 M N -1.284 118.325 119.600 0.016 0.000 2.428 194 M HA 0.186 4.663 4.480 -0.005 0.000 0.239 194 M C 1.019 177.329 176.300 0.016 0.000 1.121 194 M CA 0.329 55.640 55.300 0.019 0.000 1.019 194 M CB 0.938 33.554 32.600 0.028 0.000 1.485 194 M HN 0.035 nan 8.290 nan 0.000 0.484 195 G N 1.452 110.259 108.800 0.010 0.000 2.176 195 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.252 195 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.252 195 G C 0.400 175.298 174.900 -0.003 0.000 1.024 195 G CA 0.371 45.472 45.100 0.002 0.000 0.755 195 G HN 0.547 nan 8.290 nan 0.000 0.507 196 V N -1.900 118.011 119.914 -0.006 0.000 3.271 196 V HA 0.334 4.451 4.120 -0.005 0.000 0.327 196 V C 2.038 178.140 176.094 0.014 0.000 1.389 196 V CA 0.930 63.240 62.300 0.016 0.000 1.156 196 V CB 0.383 32.233 31.823 0.044 0.000 1.103 196 V HN 0.432 nan 8.190 nan 0.000 0.453 197 E N 2.459 122.598 120.200 -0.102 0.000 2.208 197 E HA -0.372 3.975 4.350 -0.005 0.000 0.202 197 E C 1.787 178.485 176.600 0.164 0.000 1.014 197 E CA 2.171 58.477 56.400 -0.157 0.000 0.819 197 E CB -0.284 29.043 29.700 -0.621 0.000 0.735 197 E HN 0.795 nan 8.360 nan 0.000 0.469 198 K N 1.285 121.743 120.400 0.096 0.000 2.167 198 K HA -0.052 4.265 4.320 -0.005 0.000 0.203 198 K C 1.765 178.529 176.600 0.274 0.000 1.052 198 K CA 1.629 58.002 56.287 0.143 0.000 0.956 198 K CB 0.104 32.651 32.500 0.078 0.000 0.735 198 K HN 0.265 nan 8.250 nan 0.000 0.451 199 T N -2.464 112.202 114.554 0.187 0.000 3.044 199 T HA 0.263 4.610 4.350 -0.005 0.000 0.260 199 T C 0.019 174.787 174.700 0.113 0.000 1.019 199 T CA -0.590 61.589 62.100 0.132 0.000 0.921 199 T CB 0.688 69.604 68.868 0.080 0.000 1.053 199 T HN -0.111 nan 8.240 nan 0.000 0.533 200 V N 1.123 121.149 119.914 0.187 0.000 2.577 200 V HA 0.799 4.916 4.120 -0.005 0.000 0.303 200 V C 0.459 176.725 176.094 0.287 0.000 1.042 200 V CA -0.787 61.610 62.300 0.162 0.000 0.872 200 V CB 1.525 33.427 31.823 0.132 0.000 0.998 200 V HN 0.517 nan 8.190 nan 0.000 0.423 201 G N 2.311 111.199 108.800 0.147 0.000 2.667 201 G HA2 0.797 4.754 3.960 -0.005 0.000 0.310 201 G HA3 0.797 4.754 3.960 -0.005 0.000 0.310 201 G C -1.740 173.279 174.900 0.198 0.000 1.259 201 G CA -0.550 44.628 45.100 0.129 0.000 1.019 201 G HN 0.519 nan 8.290 nan 0.000 0.496 202 F N -0.796 119.111 119.950 -0.071 0.000 2.599 202 F HA 0.785 5.310 4.527 -0.003 0.000 0.311 202 F C -1.134 174.369 175.800 -0.495 0.000 1.076 202 F CA -1.614 56.293 58.000 -0.155 0.000 0.937 202 F CB 1.969 40.983 39.000 0.023 0.000 1.282 202 F HN 0.284 nan 8.300 nan 0.000 0.460 203 I N 6.166 125.791 120.570 -1.574 0.000 2.563 203 I HA 0.258 4.425 4.170 -0.005 0.000 0.281 203 I C -2.699 172.620 176.117 -1.331 0.000 1.110 203 I CA -1.714 58.786 61.300 -1.334 0.000 1.073 203 I CB 2.141 39.692 38.000 -0.748 0.000 1.215 203 I HN 0.306 nan 8.210 nan 0.000 0.460 204 P HA 0.179 nan 4.420 nan 0.000 0.276 204 P C -0.681 176.414 177.300 -0.341 0.000 1.235 204 P CA -0.102 62.695 63.100 -0.505 0.000 0.772 204 P CB 1.852 33.438 31.700 -0.191 0.000 0.871 205 V N 3.260 123.039 119.914 -0.225 0.000 2.487 205 V HA 0.722 4.839 4.120 -0.005 0.000 0.298 205 V C 0.646 176.686 176.094 -0.089 0.000 1.028 205 V CA 0.381 62.580 62.300 -0.168 0.000 0.860 205 V CB 0.820 32.531 31.823 -0.185 0.000 0.991 205 V HN 1.094 nan 8.190 nan 0.000 0.427 206 G N 3.456 112.214 108.800 -0.069 0.000 2.756 206 G HA2 0.370 4.327 3.960 -0.005 0.000 0.678 206 G HA3 0.370 4.327 3.960 -0.005 0.000 0.678 206 G C 0.827 175.703 174.900 -0.040 0.000 1.349 206 G CA -0.090 44.989 45.100 -0.036 0.000 0.847 206 G HN 2.166 nan 8.290 nan 0.000 0.548 207 G N -2.668 106.126 108.800 -0.010 0.000 2.322 207 G HA2 -0.020 3.937 3.960 -0.005 0.000 0.264 207 G HA3 -0.020 3.937 3.960 -0.005 0.000 0.264 207 G C 0.682 175.547 174.900 -0.058 0.000 0.992 207 G CA 1.494 46.605 45.100 0.018 0.000 0.624 207 G HN 2.130 nan 8.290 nan 0.000 0.543 208 V N 0.044 119.864 119.914 -0.157 0.000 2.311 208 V HA 0.676 4.793 4.120 -0.005 0.000 0.275 208 V C 0.868 176.878 176.094 -0.140 0.000 1.022 208 V CA -0.102 62.074 62.300 -0.206 0.000 0.830 208 V CB 1.198 32.836 31.823 -0.309 0.000 1.012 208 V HN 0.316 nan 8.190 nan 0.000 0.452 209 R N 1.570 122.014 120.500 -0.094 0.000 2.453 209 R HA 0.216 4.553 4.340 -0.005 0.000 0.233 209 R C 0.726 176.983 176.300 -0.072 0.000 0.895 209 R CA 0.467 56.525 56.100 -0.069 0.000 1.028 209 R CB 1.063 31.344 30.300 -0.032 0.000 1.255 209 R HN 0.808 nan 8.270 nan 0.000 0.571 210 T N -3.833 110.674 114.554 -0.078 0.000 2.901 210 T HA 0.629 4.976 4.350 -0.005 0.000 0.293 210 T C 1.085 175.725 174.700 -0.099 0.000 1.084 210 T CA -0.389 61.670 62.100 -0.068 0.000 1.008 210 T CB 2.059 70.908 68.868 -0.032 0.000 1.170 210 T HN -0.058 nan 8.240 nan 0.000 0.509 211 A N 0.785 123.555 122.820 -0.083 0.000 1.917 211 A HA -0.131 4.186 4.320 -0.005 0.000 0.219 211 A C 1.999 179.550 177.584 -0.055 0.000 1.182 211 A CA 2.205 54.192 52.037 -0.084 0.000 0.633 211 A CB -1.136 17.832 19.000 -0.054 0.000 0.819 211 A HN 0.939 nan 8.150 nan 0.000 0.448 212 E N 0.267 120.452 120.200 -0.024 0.000 2.072 212 E HA -0.122 4.225 4.350 -0.005 0.000 0.191 212 E C 1.624 178.249 176.600 0.042 0.000 0.985 212 E CA 1.194 57.599 56.400 0.008 0.000 0.801 212 E CB -0.216 29.491 29.700 0.012 0.000 0.750 212 E HN 0.583 nan 8.360 nan 0.000 0.452 213 D N 0.538 120.960 120.400 0.038 0.000 2.103 213 D HA -0.202 4.435 4.640 -0.005 0.000 0.190 213 D C 1.933 178.335 176.300 0.170 0.000 0.997 213 D CA 1.771 55.844 54.000 0.122 0.000 0.833 213 D CB -0.600 40.226 40.800 0.044 0.000 0.961 213 D HN 0.214 nan 8.370 nan 0.000 0.447 214 A N 0.728 123.501 122.820 -0.078 0.000 1.917 214 A HA -0.289 4.028 4.320 -0.005 0.000 0.219 214 A C 2.162 179.833 177.584 0.144 0.000 1.182 214 A CA 2.284 54.200 52.037 -0.201 0.000 0.633 214 A CB -0.877 17.729 19.000 -0.656 0.000 0.819 214 A HN 0.351 nan 8.150 nan 0.000 0.448 215 Q N -0.376 119.470 119.800 0.075 0.000 2.124 215 Q HA -0.189 4.148 4.340 -0.005 0.000 0.202 215 Q C 2.200 178.278 176.000 0.131 0.000 0.977 215 Q CA 2.227 58.082 55.803 0.088 0.000 0.850 215 Q CB -0.152 28.611 28.738 0.041 0.000 0.901 215 Q HN 0.502 nan 8.270 nan 0.000 0.429 216 K N -0.740 119.762 120.400 0.170 0.000 2.057 216 K HA -0.134 4.183 4.320 -0.005 0.000 0.206 216 K C 1.804 178.493 176.600 0.148 0.000 1.050 216 K CA 1.515 57.881 56.287 0.132 0.000 0.935 216 K CB -0.728 31.846 32.500 0.124 0.000 0.715 216 K HN 0.624 nan 8.250 nan 0.000 0.439 217 Y N 0.584 121.005 120.300 0.202 0.000 2.263 217 Y HA 0.097 4.643 4.550 -0.007 0.000 0.292 217 Y C 2.176 178.195 175.900 0.199 0.000 1.130 217 Y CA 1.682 59.957 58.100 0.292 0.000 1.179 217 Y CB -0.003 38.782 38.460 0.541 0.000 0.998 217 Y HN 0.037 nan 8.280 nan 0.000 0.532 218 L N -1.107 120.278 121.223 0.271 0.000 2.093 218 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 218 L C 2.545 179.437 176.870 0.036 0.000 1.085 218 L CA 0.983 55.816 54.840 -0.013 0.000 0.755 218 L CB -0.599 41.455 42.059 -0.008 0.000 0.904 218 L HN 0.193 nan 8.230 nan 0.000 0.435 219 A N -0.164 122.691 122.820 0.058 0.000 2.066 219 A HA -0.067 4.250 4.320 -0.005 0.000 0.218 219 A C 2.166 179.746 177.584 -0.007 0.000 1.157 219 A CA 0.868 52.919 52.037 0.023 0.000 0.670 219 A CB -0.494 18.516 19.000 0.017 0.000 0.804 219 A HN 0.355 nan 8.150 nan 0.000 0.453 220 I N -0.416 120.149 120.570 -0.008 0.000 2.252 220 I HA -0.249 3.918 4.170 -0.005 0.000 0.245 220 I C 2.908 178.984 176.117 -0.068 0.000 1.102 220 I CA 1.045 62.307 61.300 -0.064 0.000 1.385 220 I CB -0.244 37.700 38.000 -0.093 0.000 1.064 220 I HN 0.355 nan 8.210 nan 0.000 0.414 221 A N 0.427 123.294 122.820 0.078 0.000 1.897 221 A HA -0.194 4.123 4.320 -0.005 0.000 0.215 221 A C 1.921 179.572 177.584 0.111 0.000 1.181 221 A CA 1.770 53.922 52.037 0.191 0.000 0.620 221 A CB -0.492 18.864 19.000 0.593 0.000 0.821 221 A HN 0.297 nan 8.150 nan 0.000 0.443 222 D N 0.159 120.618 120.400 0.099 0.000 2.097 222 D HA -0.169 4.468 4.640 -0.005 0.000 0.195 222 D C 2.025 178.319 176.300 -0.011 0.000 0.989 222 D CA 1.734 55.781 54.000 0.079 0.000 0.827 222 D CB -0.461 40.373 40.800 0.055 0.000 0.966 222 D HN 0.845 nan 8.370 nan 0.000 0.456 223 E N 0.435 120.593 120.200 -0.069 0.000 2.150 223 E HA -0.112 4.235 4.350 -0.005 0.000 0.193 223 E C 2.189 178.660 176.600 -0.215 0.000 0.985 223 E CA 0.683 57.015 56.400 -0.114 0.000 0.814 223 E CB -0.518 29.117 29.700 -0.110 0.000 0.752 223 E HN 0.235 nan 8.360 nan 0.000 0.466 224 L N -0.829 120.159 121.223 -0.391 0.000 2.131 224 L HA 0.002 4.339 4.340 -0.005 0.000 0.206 224 L C 1.218 177.661 176.870 -0.711 0.000 1.087 224 L CA 0.830 55.232 54.840 -0.729 0.000 0.767 224 L CB 0.105 41.376 42.059 -1.315 0.000 0.917 224 L HN 0.161 nan 8.230 nan 0.000 0.441 225 F N -1.036 118.789 119.950 -0.208 0.000 2.798 225 F HA 0.459 4.979 4.527 -0.012 0.000 0.328 225 F C 0.971 176.728 175.800 -0.071 0.000 1.098 225 F CA -0.004 57.849 58.000 -0.245 0.000 1.172 225 F CB 0.170 38.822 39.000 -0.579 0.000 1.072 225 F HN -0.014 nan 8.300 nan 0.000 0.555 226 G N 0.662 109.526 108.800 0.106 0.000 2.662 226 G HA2 0.155 4.112 3.960 -0.005 0.000 0.686 226 G HA3 0.155 4.112 3.960 -0.005 0.000 0.686 226 G C 0.588 175.583 174.900 0.159 0.000 1.271 226 G CA -0.493 44.671 45.100 0.108 0.000 0.816 226 G HN 0.441 nan 8.290 nan 0.000 0.608 227 A N -0.618 122.269 122.820 0.112 0.000 2.119 227 A HA 0.246 4.563 4.320 -0.005 0.000 0.216 227 A C 1.770 179.430 177.584 0.126 0.000 1.152 227 A CA 2.237 54.339 52.037 0.109 0.000 0.708 227 A CB -0.134 18.905 19.000 0.064 0.000 0.805 227 A HN 0.624 nan 8.150 nan 0.000 0.460 228 D N -2.135 118.346 120.400 0.135 0.000 2.348 228 D HA -0.016 4.621 4.640 -0.005 0.000 0.211 228 D C 1.227 177.611 176.300 0.139 0.000 0.998 228 D CA 0.218 54.284 54.000 0.109 0.000 0.873 228 D CB -0.180 40.669 40.800 0.081 0.000 0.925 228 D HN 0.729 nan 8.370 nan 0.000 0.524 229 W N 1.997 123.311 121.300 0.024 0.000 2.408 229 W HA 0.080 4.748 4.660 0.012 0.000 0.311 229 W C 1.165 177.706 176.519 0.036 0.000 1.190 229 W CA 1.119 58.448 57.345 -0.026 0.000 1.321 229 W CB -0.229 29.253 29.460 0.037 0.000 1.143 229 W HN -0.131 nan 8.180 nan 0.000 0.501 230 A N 2.451 125.352 122.820 0.135 0.000 3.065 230 A HA 0.101 4.418 4.320 -0.005 0.000 0.262 230 A C -0.146 177.391 177.584 -0.078 0.000 1.901 230 A CA 0.567 52.561 52.037 -0.071 0.000 1.475 230 A CB -2.056 16.986 19.000 0.071 0.000 0.984 230 A HN 0.409 nan 8.150 nan 0.000 0.618 231 D N -0.095 120.236 120.400 -0.115 0.000 2.433 231 D HA 0.416 5.053 4.640 -0.005 0.000 0.255 231 D C 1.191 177.468 176.300 -0.038 0.000 1.226 231 D CA -0.058 53.921 54.000 -0.035 0.000 1.015 231 D CB 0.553 41.352 40.800 -0.001 0.000 1.091 231 D HN 0.083 nan 8.370 nan 0.000 0.527 232 A N -0.164 122.647 122.820 -0.014 0.000 1.972 232 A HA -0.205 4.112 4.320 -0.005 0.000 0.219 232 A C 2.086 179.628 177.584 -0.071 0.000 1.169 232 A CA 1.933 53.964 52.037 -0.010 0.000 0.635 232 A CB -0.741 18.272 19.000 0.023 0.000 0.810 232 A HN 0.484 nan 8.150 nan 0.000 0.446 233 R N -0.117 120.306 120.500 -0.129 0.000 2.127 233 R HA -0.152 4.185 4.340 -0.005 0.000 0.238 233 R C 1.185 177.167 176.300 -0.529 0.000 1.134 233 R CA 2.221 58.138 56.100 -0.304 0.000 0.975 233 R CB -0.803 29.280 30.300 -0.361 0.000 0.865 233 R HN 0.696 nan 8.270 nan 0.000 0.447 234 H N -3.324 115.542 119.070 -0.339 0.000 2.740 234 H HA 0.288 4.838 4.556 -0.010 0.000 0.265 234 H C -0.853 174.151 175.328 -0.540 0.000 0.978 234 H CA 0.314 56.000 56.048 -0.603 0.000 1.198 234 H CB 0.478 29.465 29.762 -1.292 0.000 1.467 234 H HN 0.111 nan 8.280 nan 0.000 0.511 235 Y N 0.372 120.449 120.300 -0.372 0.000 2.482 235 Y HA 0.601 5.145 4.550 -0.010 0.000 0.334 235 Y C -1.551 174.138 175.900 -0.351 0.000 1.091 235 Y CA -1.088 56.827 58.100 -0.309 0.000 1.027 235 Y CB 1.388 39.711 38.460 -0.228 0.000 1.306 235 Y HN 0.043 nan 8.280 nan 0.000 0.446 236 A N 4.443 126.978 122.820 -0.476 0.000 2.539 236 A HA 0.753 5.070 4.320 -0.005 0.000 0.296 236 A C -2.286 174.952 177.584 -0.576 0.000 1.073 236 A CA -0.602 51.131 52.037 -0.506 0.000 0.700 236 A CB 0.984 19.326 19.000 -1.098 0.000 1.296 236 A HN 0.613 nan 8.150 nan 0.000 0.405 237 F N 1.223 121.064 119.950 -0.182 0.000 2.361 237 F HA 0.484 5.012 4.527 0.002 0.000 0.364 237 F C 1.219 176.889 175.800 -0.217 0.000 1.117 237 F CA -0.120 57.785 58.000 -0.158 0.000 1.071 237 F CB 2.012 40.979 39.000 -0.054 0.000 1.188 237 F HN 0.700 nan 8.300 nan 0.000 0.464 238 G N 3.028 111.733 108.800 -0.159 0.000 2.519 238 G HA2 0.543 4.500 3.960 -0.005 0.000 0.306 238 G HA3 0.543 4.500 3.960 -0.005 0.000 0.306 238 G C -0.407 174.439 174.900 -0.089 0.000 0.965 238 G CA 0.091 45.074 45.100 -0.194 0.000 1.291 238 G HN 0.845 nan 8.290 nan 0.000 0.450 239 A N 1.938 124.749 122.820 -0.016 0.000 2.529 239 A HA 0.901 5.218 4.320 -0.005 0.000 0.296 239 A C -0.259 177.331 177.584 0.010 0.000 1.205 239 A CA -0.424 51.607 52.037 -0.010 0.000 0.671 239 A CB 1.260 20.248 19.000 -0.019 0.000 1.301 239 A HN 0.834 nan 8.150 nan 0.000 0.450 240 S N -2.030 113.670 115.700 -0.001 0.000 2.786 240 S HA 0.606 5.073 4.470 -0.005 0.000 0.307 240 S C 1.499 176.096 174.600 -0.006 0.000 1.121 240 S CA 0.318 58.522 58.200 0.005 0.000 0.975 240 S CB 1.234 64.438 63.200 0.007 0.000 1.220 240 S HN 1.911 nan 8.310 nan 0.000 0.550 241 A N 1.011 123.828 122.820 -0.004 0.000 1.958 241 A HA -0.125 4.192 4.320 -0.005 0.000 0.221 241 A C 2.110 179.685 177.584 -0.015 0.000 1.178 241 A CA 2.782 54.814 52.037 -0.008 0.000 0.642 241 A CB -1.376 17.620 19.000 -0.007 0.000 0.816 241 A HN 0.885 nan 8.150 nan 0.000 0.453 242 S N -0.457 115.232 115.700 -0.018 0.000 2.395 242 S HA -0.058 4.409 4.470 -0.005 0.000 0.225 242 S C 1.780 176.356 174.600 -0.040 0.000 1.027 242 S CA 1.066 59.251 58.200 -0.024 0.000 0.965 242 S CB -0.579 62.610 63.200 -0.019 0.000 0.812 242 S HN 0.479 nan 8.310 nan 0.000 0.482 243 L N 1.882 123.073 121.223 -0.053 0.000 2.012 243 L HA 0.045 4.382 4.340 -0.005 0.000 0.210 243 L C 2.193 179.016 176.870 -0.079 0.000 1.073 243 L CA 1.512 56.299 54.840 -0.087 0.000 0.748 243 L CB -1.041 40.942 42.059 -0.126 0.000 0.891 243 L HN 0.335 nan 8.230 nan 0.000 0.431 244 L N 0.170 121.361 121.223 -0.053 0.000 2.042 244 L HA -0.136 4.201 4.340 -0.005 0.000 0.210 244 L C 2.439 179.290 176.870 -0.033 0.000 1.076 244 L CA 2.208 57.026 54.840 -0.038 0.000 0.749 244 L CB -1.148 40.901 42.059 -0.016 0.000 0.893 244 L HN 0.320 nan 8.230 nan 0.000 0.432 245 A N -1.889 120.914 122.820 -0.029 0.000 1.968 245 A HA -0.155 4.162 4.320 -0.005 0.000 0.217 245 A C 2.495 180.062 177.584 -0.029 0.000 1.169 245 A CA 1.579 53.602 52.037 -0.023 0.000 0.638 245 A CB -0.898 18.091 19.000 -0.018 0.000 0.812 245 A HN 0.530 nan 8.150 nan 0.000 0.446 246 S N -0.475 115.201 115.700 -0.039 0.000 2.368 246 S HA -0.055 4.412 4.470 -0.005 0.000 0.224 246 S C 1.931 176.503 174.600 -0.047 0.000 1.029 246 S CA 1.187 59.361 58.200 -0.043 0.000 0.988 246 S CB -0.447 62.721 63.200 -0.053 0.000 0.838 246 S HN 0.510 nan 8.310 nan 0.000 0.462 247 L N 0.805 121.992 121.223 -0.059 0.000 2.017 247 L HA -0.102 4.235 4.340 -0.005 0.000 0.208 247 L C 2.470 179.319 176.870 -0.035 0.000 1.073 247 L CA 1.279 56.084 54.840 -0.058 0.000 0.745 247 L CB -0.525 41.492 42.059 -0.069 0.000 0.894 247 L HN 0.352 nan 8.230 nan 0.000 0.432 248 L N -0.536 120.671 121.223 -0.028 0.000 2.056 248 L HA -0.235 4.102 4.340 -0.005 0.000 0.207 248 L C 2.989 179.849 176.870 -0.016 0.000 1.078 248 L CA 1.114 55.943 54.840 -0.018 0.000 0.749 248 L CB -0.448 41.603 42.059 -0.014 0.000 0.901 248 L HN 0.134 nan 8.230 nan 0.000 0.433 249 K N 0.264 120.653 120.400 -0.018 0.000 2.074 249 K HA -0.177 4.140 4.320 -0.005 0.000 0.209 249 K C 1.963 178.554 176.600 -0.015 0.000 1.048 249 K CA 1.311 57.589 56.287 -0.016 0.000 0.926 249 K CB -0.573 31.918 32.500 -0.016 0.000 0.713 249 K HN 0.495 nan 8.250 nan 0.000 0.444 250 A N -0.224 122.585 122.820 -0.019 0.000 2.168 250 A HA 0.221 4.538 4.320 -0.005 0.000 0.215 250 A C 1.952 179.528 177.584 -0.012 0.000 1.152 250 A CA 1.042 53.070 52.037 -0.016 0.000 0.716 250 A CB -0.305 18.683 19.000 -0.021 0.000 0.794 250 A HN 0.453 nan 8.150 nan 0.000 0.465 251 L N -0.843 120.373 121.223 -0.012 0.000 2.628 251 L HA 0.311 4.648 4.340 -0.005 0.000 0.229 251 L C 1.223 178.089 176.870 -0.007 0.000 1.137 251 L CA 0.276 55.111 54.840 -0.008 0.000 0.909 251 L CB -0.468 41.586 42.059 -0.008 0.000 1.137 251 L HN 0.576 nan 8.230 nan 0.000 0.470 252 G N 0.000 108.796 108.800 -0.007 0.000 5.446 252 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 252 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 252 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925