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 1qae_1_A DATA FIRST_RESID 6 DATA SEQUENCE IDNcAVGcPT GGSSNVSIVR HAYTLNNNST TKFANWVAYH ITKDTPASGK DATA SEQUENCE TRNWKTDPAL NPADTLAPAD YTGANAALKV DRGHQAPLAS LAGVSDWESL DATA SEQUENCE NYLSNITPQK SDLNQGAWAR LEDQERKLID RADISSVYTV TGPLYERDMG DATA SEQUENCE KLPGTQKAHT IPSAYWKVIF INNSPAVNHY AAFLFDQNTP KGADFcQFRV DATA SEQUENCE TVDEIEKRTG LIIWAGLPDD VQASLKSKPG VLPELMGcKN 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.180 176.117 0.106 0.000 1.063 6 I CA 0.000 61.340 61.300 0.066 0.000 1.566 6 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 7 D N 5.400 125.887 120.400 0.145 0.000 2.460 7 D HA 0.334 4.974 4.640 -0.000 0.000 0.232 7 D C 0.076 176.515 176.300 0.232 0.000 1.079 7 D CA -0.216 53.879 54.000 0.157 0.000 0.864 7 D CB 0.916 41.784 40.800 0.113 0.000 1.048 7 D HN 0.337 nan 8.370 nan 0.000 0.523 8 N N 2.384 121.242 118.700 0.264 0.000 2.270 8 N HA 0.050 4.790 4.740 -0.000 0.000 0.198 8 N C 0.495 176.230 175.510 0.375 0.000 1.117 8 N CA 0.031 53.293 53.050 0.354 0.000 0.845 8 N CB 0.443 39.145 38.487 0.359 0.000 0.980 8 N HN 0.408 nan 8.380 nan 0.000 0.486 9 c N -1.171 117.572 118.600 0.238 0.000 3.123 9 c HA 0.505 5.075 4.570 -0.000 0.000 0.399 9 c C 1.870 175.890 174.090 -0.117 0.000 1.320 9 c CA 0.300 56.716 56.329 0.145 0.000 1.949 9 c CB -0.079 42.508 42.510 0.129 0.000 2.692 9 c HN 0.459 nan 8.230 nan 0.000 0.623 10 A N 0.864 123.552 122.820 -0.219 0.000 1.691 10 A HA -0.296 4.024 4.320 -0.000 0.000 0.227 10 A C 1.184 178.638 177.584 -0.218 0.000 0.423 10 A CA 2.368 54.178 52.037 -0.380 0.000 1.102 10 A CB -2.189 16.188 19.000 -1.038 0.000 1.455 10 A HN 1.448 nan 8.150 nan 0.000 0.714 11 V N -3.271 116.534 119.914 -0.181 0.000 3.043 11 V HA 0.640 4.760 4.120 -0.000 0.000 0.357 11 V C 0.915 176.972 176.094 -0.063 0.000 1.372 11 V CA 0.482 62.674 62.300 -0.179 0.000 1.214 11 V CB -0.588 31.008 31.823 -0.378 0.000 1.224 11 V HN 2.583 nan 8.190 nan 0.000 0.507 12 G N -0.293 108.495 108.800 -0.020 0.000 3.338 12 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 12 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 12 G C -0.298 174.610 174.900 0.014 0.000 1.053 12 G CA -0.492 44.613 45.100 0.009 0.000 0.852 12 G HN 0.669 nan 8.290 nan 0.000 0.545 13 c N 4.110 122.711 118.600 0.002 0.000 2.700 13 c HA 0.491 5.061 4.570 -0.000 0.000 0.397 13 c C -0.910 173.015 174.090 -0.275 0.000 1.301 13 c CA -0.468 55.784 56.329 -0.129 0.000 2.219 13 c CB 0.335 42.867 42.510 0.037 0.000 2.699 13 c HN 0.759 nan 8.230 nan 0.000 0.669 14 P HA 0.199 nan 4.420 nan 0.000 0.269 14 P C -0.167 176.992 177.300 -0.236 0.000 1.209 14 P CA 0.311 63.068 63.100 -0.571 0.000 0.776 14 P CB 0.309 31.415 31.700 -0.991 0.000 0.876 15 T N -1.831 112.674 114.554 -0.082 0.000 2.952 15 T HA 0.612 4.962 4.350 -0.000 0.000 0.286 15 T C 0.888 175.637 174.700 0.082 0.000 1.024 15 T CA -0.040 62.093 62.100 0.054 0.000 1.029 15 T CB 1.426 70.312 68.868 0.031 0.000 1.094 15 T HN 0.708 nan 8.240 nan 0.000 0.515 16 G N 0.011 108.891 108.800 0.132 0.000 2.195 16 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.224 16 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.224 16 G C 0.522 175.542 174.900 0.200 0.000 0.990 16 G CA -0.063 45.114 45.100 0.128 0.000 0.639 16 G HN 1.302 nan 8.290 nan 0.000 0.514 17 G N 0.575 109.566 108.800 0.318 0.000 2.544 17 G HA2 0.509 4.469 3.960 -0.000 0.000 0.242 17 G HA3 0.509 4.469 3.960 -0.000 0.000 0.242 17 G C 1.325 176.332 174.900 0.179 0.000 1.247 17 G CA 0.989 46.288 45.100 0.330 0.000 0.840 17 G HN 1.378 nan 8.290 nan 0.000 0.578 18 S N 0.295 116.072 115.700 0.128 0.000 2.399 18 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 18 S C 1.478 176.109 174.600 0.052 0.000 1.022 18 S CA 1.159 59.403 58.200 0.073 0.000 0.983 18 S CB -0.174 63.053 63.200 0.045 0.000 0.803 18 S HN 0.657 nan 8.310 nan 0.000 0.480 19 S N 0.746 116.472 115.700 0.044 0.000 2.554 19 S HA 0.404 4.874 4.470 -0.000 0.000 0.278 19 S C 0.698 175.333 174.600 0.058 0.000 1.242 19 S CA -0.828 57.388 58.200 0.028 0.000 1.051 19 S CB 0.679 63.874 63.200 -0.008 0.000 0.986 19 S HN 0.379 nan 8.310 nan 0.000 0.502 20 N N 1.964 120.695 118.700 0.052 0.000 2.416 20 N HA 0.036 4.776 4.740 -0.000 0.000 0.177 20 N C 0.125 175.679 175.510 0.073 0.000 1.036 20 N CA 0.467 53.558 53.050 0.068 0.000 0.901 20 N CB 0.151 38.669 38.487 0.052 0.000 0.976 20 N HN 0.404 nan 8.380 nan 0.000 0.444 21 V N 0.313 120.259 119.914 0.053 0.000 2.628 21 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 21 V C -0.542 175.573 176.094 0.035 0.000 1.045 21 V CA -0.447 61.885 62.300 0.053 0.000 0.905 21 V CB 1.929 33.775 31.823 0.038 0.000 0.997 21 V HN -0.030 nan 8.190 nan 0.000 0.436 22 S N 5.943 121.674 115.700 0.052 0.000 2.621 22 S HA 0.656 5.126 4.470 -0.000 0.000 0.302 22 S C -0.448 174.174 174.600 0.036 0.000 1.093 22 S CA -0.531 57.675 58.200 0.009 0.000 1.017 22 S CB 1.641 64.868 63.200 0.045 0.000 1.077 22 S HN 0.669 nan 8.310 nan 0.000 0.517 23 I N 2.292 122.881 120.570 0.031 0.000 2.325 23 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 23 I C -0.859 175.314 176.117 0.093 0.000 1.019 23 I CA -0.448 60.893 61.300 0.069 0.000 1.302 23 I CB 1.006 39.069 38.000 0.106 0.000 1.401 23 I HN 0.191 nan 8.210 nan 0.000 0.485 24 V N 7.703 127.650 119.914 0.055 0.000 2.384 24 V HA 0.516 4.636 4.120 -0.000 0.000 0.287 24 V C 0.122 176.175 176.094 -0.068 0.000 1.020 24 V CA -0.547 61.774 62.300 0.036 0.000 0.850 24 V CB 1.341 33.190 31.823 0.043 0.000 0.987 24 V HN 0.737 nan 8.190 nan 0.000 0.436 25 R N 1.763 122.179 120.500 -0.141 0.000 2.905 25 R HA 0.542 4.882 4.340 -0.000 0.000 0.260 25 R C 0.601 176.750 176.300 -0.252 0.000 1.086 25 R CA -0.931 55.011 56.100 -0.263 0.000 0.978 25 R CB 1.425 31.489 30.300 -0.392 0.000 1.215 25 R HN 0.670 nan 8.270 nan 0.000 0.480 26 H N 0.082 119.100 119.070 -0.087 0.000 2.395 26 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 26 H C 1.693 177.004 175.328 -0.028 0.000 1.070 26 H CA 1.749 57.783 56.048 -0.023 0.000 1.356 26 H CB 0.162 29.915 29.762 -0.015 0.000 1.401 26 H HN 0.673 nan 8.280 nan 0.000 0.524 27 A N 0.712 123.514 122.820 -0.029 0.000 1.930 27 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 27 A C 0.406 178.054 177.584 0.107 0.000 1.175 27 A CA 1.532 53.552 52.037 -0.029 0.000 0.627 27 A CB -0.289 18.620 19.000 -0.151 0.000 0.815 27 A HN 0.554 nan 8.150 nan 0.000 0.443 28 Y N -5.280 115.117 120.300 0.161 0.000 2.891 28 Y HA 0.575 5.125 4.550 -0.000 0.000 0.361 28 Y C -0.874 175.145 175.900 0.199 0.000 1.255 28 Y CA -1.188 57.049 58.100 0.228 0.000 1.103 28 Y CB 0.097 38.698 38.460 0.236 0.000 1.454 28 Y HN -0.219 nan 8.280 nan 0.000 0.449 29 T N 3.023 117.930 114.554 0.589 0.000 2.848 29 T HA 0.685 5.035 4.350 -0.000 0.000 0.285 29 T C -1.485 173.461 174.700 0.410 0.000 0.995 29 T CA -0.564 61.803 62.100 0.445 0.000 0.970 29 T CB 1.222 70.356 68.868 0.444 0.000 0.976 29 T HN 0.881 nan 8.240 nan 0.000 0.441 30 L N 3.304 124.626 121.223 0.165 0.000 2.409 30 L HA 0.686 5.026 4.340 -0.000 0.000 0.262 30 L C -1.220 175.371 176.870 -0.466 0.000 0.992 30 L CA -0.728 54.013 54.840 -0.166 0.000 0.817 30 L CB 2.038 44.106 42.059 0.017 0.000 1.350 30 L HN 0.490 nan 8.230 nan 0.000 0.411 31 N N 3.022 121.195 118.700 -0.880 0.000 2.479 31 N HA 0.230 4.970 4.740 -0.000 0.000 0.261 31 N C -1.335 173.958 175.510 -0.362 0.000 0.979 31 N CA -0.406 52.216 53.050 -0.713 0.000 0.930 31 N CB 1.305 39.084 38.487 -1.181 0.000 1.172 31 N HN 0.754 nan 8.380 nan 0.000 0.499 32 N N 2.136 120.732 118.700 -0.173 0.000 2.513 32 N HA 0.148 4.887 4.740 -0.000 0.000 0.274 32 N C -0.831 174.649 175.510 -0.049 0.000 1.189 32 N CA -0.244 52.758 53.050 -0.080 0.000 0.975 32 N CB 0.668 39.125 38.487 -0.049 0.000 1.157 32 N HN 0.460 nan 8.380 nan 0.000 0.465 33 N N 0.491 119.176 118.700 -0.024 0.000 2.524 33 N HA 0.081 4.821 4.740 -0.000 0.000 0.261 33 N C -0.043 175.426 175.510 -0.069 0.000 0.998 33 N CA -0.279 52.755 53.050 -0.025 0.000 0.915 33 N CB 0.783 39.274 38.487 0.007 0.000 1.187 33 N HN 0.621 nan 8.380 nan 0.000 0.507 34 S N 1.535 117.196 115.700 -0.066 0.000 2.507 34 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 34 S C 1.258 175.798 174.600 -0.100 0.000 0.988 34 S CA 0.986 59.136 58.200 -0.083 0.000 0.944 34 S CB -0.023 63.141 63.200 -0.060 0.000 0.762 34 S HN 0.490 nan 8.310 nan 0.000 0.526 35 T N 2.290 116.783 114.554 -0.101 0.000 2.901 35 T HA -0.004 4.346 4.350 -0.000 0.000 0.252 35 T C 2.232 176.841 174.700 -0.151 0.000 1.035 35 T CA 1.604 63.637 62.100 -0.113 0.000 1.142 35 T CB -0.608 68.198 68.868 -0.103 0.000 0.869 35 T HN 0.816 nan 8.240 nan 0.000 0.442 36 T N -0.673 113.770 114.554 -0.184 0.000 3.014 36 T HA 0.108 4.458 4.350 -0.000 0.000 0.263 36 T C 0.934 175.416 174.700 -0.362 0.000 1.078 36 T CA 0.489 62.470 62.100 -0.199 0.000 1.135 36 T CB -0.027 68.690 68.868 -0.252 0.000 0.895 36 T HN 0.131 nan 8.240 nan 0.000 0.480 37 K N -0.094 120.071 120.400 -0.392 0.000 3.509 37 K HA -0.101 4.219 4.320 -0.000 0.000 0.302 37 K C -0.755 175.392 176.600 -0.756 0.000 1.355 37 K CA 0.634 56.564 56.287 -0.595 0.000 0.953 37 K CB -2.302 29.752 32.500 -0.742 0.000 1.321 37 K HN 0.554 nan 8.250 nan 0.000 0.461 38 F N 0.390 120.372 119.950 0.054 0.000 2.593 38 F HA 0.670 5.197 4.527 -0.000 0.000 0.320 38 F C 0.779 176.624 175.800 0.075 0.000 1.060 38 F CA -1.093 56.959 58.000 0.087 0.000 0.940 38 F CB 1.066 40.167 39.000 0.168 0.000 1.268 38 F HN -0.036 nan 8.300 nan 0.000 0.475 39 A N 1.573 124.533 122.820 0.233 0.000 2.477 39 A HA 0.217 4.537 4.320 -0.000 0.000 0.246 39 A C 0.965 178.640 177.584 0.152 0.000 1.078 39 A CA -0.381 51.710 52.037 0.091 0.000 0.770 39 A CB 0.017 19.017 19.000 -0.001 0.000 1.011 39 A HN 0.832 nan 8.150 nan 0.000 0.494 40 N N 1.324 120.081 118.700 0.095 0.000 2.188 40 N HA -0.011 4.728 4.740 -0.000 0.000 0.184 40 N C 0.173 175.936 175.510 0.421 0.000 1.018 40 N CA 1.519 54.729 53.050 0.266 0.000 0.858 40 N CB -0.081 38.551 38.487 0.242 0.000 0.989 40 N HN 0.884 nan 8.380 nan 0.000 0.426 41 W N -1.483 119.947 121.300 0.217 0.000 3.275 41 W HA 0.538 5.198 4.660 0.000 0.000 0.306 41 W C -2.007 174.600 176.519 0.147 0.000 1.259 41 W CA -0.756 56.706 57.345 0.196 0.000 1.194 41 W CB 0.619 30.292 29.460 0.354 0.000 1.375 41 W HN -0.459 nan 8.180 nan 0.000 0.564 42 V N 2.005 122.214 119.914 0.493 0.000 2.569 42 V HA 0.683 4.803 4.120 -0.000 0.000 0.301 42 V C -0.115 176.318 176.094 0.565 0.000 1.044 42 V CA -0.641 61.896 62.300 0.395 0.000 0.874 42 V CB 0.995 32.896 31.823 0.130 0.000 1.002 42 V HN 0.779 nan 8.190 nan 0.000 0.424 43 A N 5.200 128.419 122.820 0.665 0.000 2.330 43 A HA 0.990 5.310 4.320 -0.000 0.000 0.327 43 A C -1.067 176.832 177.584 0.524 0.000 1.155 43 A CA -0.462 51.871 52.037 0.493 0.000 0.803 43 A CB 1.032 20.320 19.000 0.481 0.000 1.208 43 A HN 1.190 nan 8.150 nan 0.000 0.477 44 Y N -0.917 119.577 120.300 0.323 0.000 2.615 44 Y HA 0.699 5.249 4.550 0.000 0.000 0.341 44 Y C -0.557 175.478 175.900 0.225 0.000 1.089 44 Y CA -1.084 57.186 58.100 0.283 0.000 1.049 44 Y CB 1.252 39.857 38.460 0.242 0.000 1.296 44 Y HN 0.741 nan 8.280 nan 0.000 0.470 45 H N 2.766 121.950 119.070 0.191 0.000 2.860 45 H HA 0.542 5.098 4.556 0.000 0.000 0.312 45 H C -1.458 173.826 175.328 -0.074 0.000 0.995 45 H CA -0.807 55.155 56.048 -0.144 0.000 1.311 45 H CB 0.802 30.449 29.762 -0.193 0.000 1.478 45 H HN 0.750 nan 8.280 nan 0.000 0.508 46 I N 5.174 125.705 120.570 -0.064 0.000 2.395 46 I HA 0.124 4.293 4.170 -0.000 0.000 0.289 46 I C 0.710 176.651 176.117 -0.293 0.000 1.023 46 I CA -0.065 61.162 61.300 -0.120 0.000 1.350 46 I CB 1.529 39.527 38.000 -0.003 0.000 1.409 46 I HN 0.596 nan 8.210 nan 0.000 0.507 47 T N 1.297 115.678 114.554 -0.288 0.000 2.831 47 T HA 0.389 4.739 4.350 -0.000 0.000 0.287 47 T C 0.609 175.226 174.700 -0.139 0.000 1.070 47 T CA -0.878 61.073 62.100 -0.249 0.000 1.010 47 T CB 1.751 70.431 68.868 -0.313 0.000 1.264 47 T HN 0.398 nan 8.240 nan 0.000 0.532 48 K N 0.224 120.565 120.400 -0.099 0.000 2.209 48 K HA 0.000 4.320 4.320 -0.000 0.000 0.204 48 K C 1.103 177.657 176.600 -0.076 0.000 1.048 48 K CA 1.456 57.700 56.287 -0.071 0.000 0.940 48 K CB -0.068 32.402 32.500 -0.050 0.000 0.729 48 K HN 0.534 nan 8.250 nan 0.000 0.451 49 D N -1.196 119.152 120.400 -0.086 0.000 2.349 49 D HA -0.021 4.619 4.640 -0.000 0.000 0.214 49 D C 1.272 177.519 176.300 -0.089 0.000 1.063 49 D CA 0.790 54.742 54.000 -0.081 0.000 0.847 49 D CB 0.517 41.274 40.800 -0.071 0.000 0.933 49 D HN 0.335 nan 8.370 nan 0.000 0.513 50 T N -2.043 112.452 114.554 -0.099 0.000 3.031 50 T HA 0.111 4.460 4.350 -0.000 0.000 0.254 50 T C -2.062 172.584 174.700 -0.091 0.000 1.060 50 T CA -0.234 61.812 62.100 -0.089 0.000 1.135 50 T CB -0.954 67.861 68.868 -0.090 0.000 0.896 50 T HN -0.038 nan 8.240 nan 0.000 0.472 51 P HA 0.527 nan 4.420 nan 0.000 0.269 51 P C -0.926 176.299 177.300 -0.124 0.000 1.209 51 P CA -0.067 62.970 63.100 -0.105 0.000 0.776 51 P CB 0.703 32.347 31.700 -0.093 0.000 0.876 52 A N 1.252 123.982 122.820 -0.149 0.000 2.555 52 A HA 0.589 4.909 4.320 -0.000 0.000 0.297 52 A C -0.500 176.968 177.584 -0.193 0.000 1.060 52 A CA -0.420 51.507 52.037 -0.183 0.000 0.710 52 A CB 0.736 19.590 19.000 -0.243 0.000 1.282 52 A HN 0.478 nan 8.150 nan 0.000 0.399 53 S N 0.480 116.074 115.700 -0.176 0.000 2.739 53 S HA 0.814 5.284 4.470 -0.000 0.000 0.306 53 S C 0.973 175.464 174.600 -0.182 0.000 1.115 53 S CA 0.098 58.200 58.200 -0.164 0.000 0.985 53 S CB 1.440 64.566 63.200 -0.123 0.000 1.133 53 S HN 2.724 nan 8.310 nan 0.000 0.541 54 G N 0.112 108.818 108.800 -0.157 0.000 2.162 54 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.260 54 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.260 54 G C -0.069 174.717 174.900 -0.189 0.000 0.976 54 G CA 0.170 45.180 45.100 -0.150 0.000 0.655 54 G HN 0.655 nan 8.290 nan 0.000 0.533 55 K N 1.459 121.708 120.400 -0.251 0.000 2.237 55 K HA 0.458 4.778 4.320 -0.000 0.000 0.270 55 K C 1.119 177.634 176.600 -0.142 0.000 1.015 55 K CA 0.442 56.535 56.287 -0.323 0.000 0.949 55 K CB 0.913 33.068 32.500 -0.574 0.000 0.976 55 K HN 0.485 nan 8.250 nan 0.000 0.472 56 T N -0.311 114.215 114.554 -0.046 0.000 2.847 56 T HA 0.416 4.766 4.350 -0.000 0.000 0.279 56 T C 0.163 174.837 174.700 -0.042 0.000 0.984 56 T CA -0.872 61.211 62.100 -0.029 0.000 0.988 56 T CB 0.812 69.674 68.868 -0.011 0.000 1.040 56 T HN 0.352 nan 8.240 nan 0.000 0.528 57 R N 1.304 121.664 120.500 -0.233 0.000 2.423 57 R HA 0.336 4.676 4.340 -0.000 0.000 0.293 57 R C -0.623 175.187 176.300 -0.817 0.000 1.196 57 R CA -0.118 55.632 56.100 -0.583 0.000 1.262 57 R CB -0.037 29.777 30.300 -0.810 0.000 1.116 57 R HN 0.662 nan 8.270 nan 0.000 0.566 58 N N 2.117 120.521 118.700 -0.494 0.000 2.767 58 N HA 0.117 4.857 4.740 -0.000 0.000 0.238 58 N C -0.886 174.479 175.510 -0.242 0.000 1.083 58 N CA -0.561 52.280 53.050 -0.349 0.000 0.964 58 N CB 0.598 38.998 38.487 -0.145 0.000 1.252 58 N HN 0.300 nan 8.380 nan 0.000 0.512 59 W N 2.481 123.792 121.300 0.017 0.000 2.257 59 W HA 0.104 4.764 4.660 -0.000 0.000 0.337 59 W C 0.610 177.149 176.519 0.034 0.000 1.321 59 W CA -0.463 56.886 57.345 0.007 0.000 1.267 59 W CB 0.422 29.850 29.460 -0.053 0.000 1.187 59 W HN 0.055 nan 8.180 nan 0.000 0.565 60 K N 1.331 121.917 120.400 0.309 0.000 2.551 60 K HA 0.285 4.605 4.320 -0.000 0.000 0.269 60 K C -0.757 175.887 176.600 0.073 0.000 0.949 60 K CA -1.033 55.348 56.287 0.158 0.000 0.849 60 K CB 2.135 34.709 32.500 0.124 0.000 1.411 60 K HN 0.192 nan 8.250 nan 0.000 0.432 61 T N 1.406 115.942 114.554 -0.029 0.000 2.901 61 T HA -0.025 4.325 4.350 -0.000 0.000 0.301 61 T C -0.146 174.397 174.700 -0.261 0.000 1.012 61 T CA 0.010 62.063 62.100 -0.078 0.000 1.135 61 T CB 0.345 69.172 68.868 -0.068 0.000 0.936 61 T HN 0.373 nan 8.240 nan 0.000 0.539 62 D N 4.326 124.592 120.400 -0.223 0.000 2.412 62 D HA 0.017 4.657 4.640 -0.000 0.000 0.257 62 D C -1.025 175.093 176.300 -0.304 0.000 1.217 62 D CA -1.784 51.995 54.000 -0.367 0.000 0.897 62 D CB 1.215 41.981 40.800 -0.056 0.000 1.132 62 D HN 0.228 nan 8.370 nan 0.000 0.493 63 P HA -0.040 nan 4.420 nan 0.000 0.226 63 P C 0.718 177.951 177.300 -0.111 0.000 1.153 63 P CA 0.398 63.368 63.100 -0.216 0.000 0.777 63 P CB 0.275 31.845 31.700 -0.216 0.000 0.794 64 A N -0.792 121.980 122.820 -0.080 0.000 2.169 64 A HA 0.169 4.489 4.320 -0.000 0.000 0.212 64 A C 1.241 178.812 177.584 -0.021 0.000 1.153 64 A CA 0.346 52.370 52.037 -0.022 0.000 0.756 64 A CB -0.611 18.403 19.000 0.023 0.000 0.813 64 A HN 0.160 nan 8.150 nan 0.000 0.471 65 L N -0.627 120.574 121.223 -0.037 0.000 2.332 65 L HA 0.333 4.673 4.340 -0.000 0.000 0.269 65 L C 0.232 177.077 176.870 -0.043 0.000 1.016 65 L CA -1.081 53.740 54.840 -0.032 0.000 0.809 65 L CB 0.685 42.726 42.059 -0.030 0.000 1.280 65 L HN 0.158 nan 8.230 nan 0.000 0.447 66 N N 2.311 120.988 118.700 -0.039 0.000 2.475 66 N HA 0.076 4.816 4.740 -0.000 0.000 0.267 66 N C -1.778 173.703 175.510 -0.049 0.000 1.169 66 N CA -1.338 51.687 53.050 -0.040 0.000 0.947 66 N CB 1.447 39.913 38.487 -0.036 0.000 1.061 66 N HN 0.325 nan 8.380 nan 0.000 0.466 67 P HA -0.156 nan 4.420 nan 0.000 0.219 67 P C 0.596 177.861 177.300 -0.059 0.000 1.144 67 P CA 1.152 64.219 63.100 -0.055 0.000 0.806 67 P CB 0.130 31.801 31.700 -0.048 0.000 0.771 68 A N -0.393 122.394 122.820 -0.055 0.000 2.123 68 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 68 A C 1.539 179.079 177.584 -0.073 0.000 1.152 68 A CA 1.006 53.008 52.037 -0.059 0.000 0.728 68 A CB -0.521 18.450 19.000 -0.048 0.000 0.814 68 A HN 0.053 nan 8.150 nan 0.000 0.464 69 D N -0.971 119.384 120.400 -0.074 0.000 2.349 69 D HA 0.138 4.778 4.640 -0.000 0.000 0.214 69 D C 0.440 176.672 176.300 -0.114 0.000 1.063 69 D CA 0.635 54.583 54.000 -0.086 0.000 0.847 69 D CB 0.594 41.355 40.800 -0.065 0.000 0.933 69 D HN 0.304 nan 8.370 nan 0.000 0.513 70 T N -0.649 113.835 114.554 -0.116 0.000 2.778 70 T HA 0.538 4.888 4.350 -0.000 0.000 0.293 70 T C -1.240 173.378 174.700 -0.137 0.000 1.144 70 T CA -0.639 61.382 62.100 -0.132 0.000 1.010 70 T CB 1.003 69.828 68.868 -0.072 0.000 1.325 70 T HN -0.204 nan 8.240 nan 0.000 0.515 71 L N 1.508 122.659 121.223 -0.121 0.000 2.375 71 L HA 0.814 5.154 4.340 -0.000 0.000 0.268 71 L C 0.321 177.188 176.870 -0.006 0.000 1.058 71 L CA -1.044 53.742 54.840 -0.090 0.000 0.803 71 L CB 1.430 43.441 42.059 -0.079 0.000 1.212 71 L HN 0.796 nan 8.230 nan 0.000 0.451 72 A N 1.781 124.600 122.820 -0.000 0.000 2.330 72 A HA 0.651 4.971 4.320 -0.000 0.000 0.329 72 A C -2.120 175.520 177.584 0.092 0.000 1.135 72 A CA -1.566 50.490 52.037 0.032 0.000 0.817 72 A CB 1.099 20.099 19.000 0.000 0.000 1.269 72 A HN 0.528 nan 8.150 nan 0.000 0.469 73 P HA -0.202 nan 4.420 nan 0.000 0.216 73 P C 1.525 178.897 177.300 0.120 0.000 1.150 73 P CA 2.424 65.603 63.100 0.132 0.000 0.843 73 P CB 0.126 31.913 31.700 0.145 0.000 0.787 74 A N -0.183 122.679 122.820 0.071 0.000 2.019 74 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 74 A C 1.889 179.482 177.584 0.014 0.000 1.164 74 A CA 1.771 53.833 52.037 0.041 0.000 0.644 74 A CB -1.265 17.746 19.000 0.017 0.000 0.805 74 A HN 0.117 nan 8.150 nan 0.000 0.449 75 D N -1.517 118.876 120.400 -0.012 0.000 2.309 75 D HA -0.118 4.522 4.640 -0.000 0.000 0.212 75 D C 0.732 176.897 176.300 -0.225 0.000 0.968 75 D CA 1.045 54.962 54.000 -0.138 0.000 0.882 75 D CB -0.213 40.451 40.800 -0.227 0.000 0.918 75 D HN 0.671 nan 8.370 nan 0.000 0.503 76 Y N 0.629 120.868 120.300 -0.102 0.000 2.466 76 Y HA 0.072 4.622 4.550 -0.000 0.000 0.272 76 Y C 0.776 176.628 175.900 -0.080 0.000 1.169 76 Y CA 0.079 58.111 58.100 -0.114 0.000 1.285 76 Y CB 0.089 38.441 38.460 -0.179 0.000 1.078 76 Y HN -0.288 nan 8.280 nan 0.000 0.523 77 T N 0.574 115.156 114.554 0.046 0.000 2.831 77 T HA 0.231 4.580 4.350 -0.000 0.000 0.291 77 T C 1.285 175.993 174.700 0.014 0.000 0.981 77 T CA 1.208 63.327 62.100 0.031 0.000 1.174 77 T CB 0.119 68.997 68.868 0.017 0.000 0.929 77 T HN 0.698 nan 8.240 nan 0.000 0.532 78 G N 2.557 111.370 108.800 0.022 0.000 2.184 78 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 78 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 78 G C 1.214 176.122 174.900 0.013 0.000 0.975 78 G CA 0.380 45.489 45.100 0.014 0.000 0.642 78 G HN 1.037 nan 8.290 nan 0.000 0.536 79 A N 0.409 123.241 122.820 0.021 0.000 1.908 79 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 79 A C 2.165 179.763 177.584 0.024 0.000 1.181 79 A CA 2.268 54.318 52.037 0.021 0.000 0.627 79 A CB -0.513 18.524 19.000 0.061 0.000 0.818 79 A HN 0.636 nan 8.150 nan 0.000 0.445 80 N N 0.205 118.920 118.700 0.025 0.000 2.142 80 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 80 N C 1.889 177.405 175.510 0.010 0.000 1.023 80 N CA 1.389 54.446 53.050 0.012 0.000 0.852 80 N CB -0.186 38.306 38.487 0.007 0.000 0.998 80 N HN 0.379 nan 8.380 nan 0.000 0.424 81 A N 0.507 123.334 122.820 0.012 0.000 1.968 81 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 81 A C 2.257 179.846 177.584 0.009 0.000 1.169 81 A CA 1.489 53.532 52.037 0.010 0.000 0.638 81 A CB -0.473 18.534 19.000 0.011 0.000 0.812 81 A HN 0.461 nan 8.150 nan 0.000 0.446 82 A N -0.683 122.143 122.820 0.009 0.000 1.878 82 A HA 0.299 4.619 4.320 -0.000 0.000 0.213 82 A C 1.755 179.344 177.584 0.009 0.000 1.192 82 A CA 1.220 53.262 52.037 0.008 0.000 0.619 82 A CB -0.260 18.744 19.000 0.008 0.000 0.837 82 A HN 0.419 nan 8.150 nan 0.000 0.446 83 L N -2.342 118.886 121.223 0.009 0.000 2.766 83 L HA 0.301 4.641 4.340 -0.000 0.000 0.242 83 L C 0.432 177.304 176.870 0.003 0.000 1.136 83 L CA -0.126 54.719 54.840 0.008 0.000 0.933 83 L CB 0.351 42.417 42.059 0.011 0.000 1.241 83 L HN 0.166 nan 8.230 nan 0.000 0.522 84 K N 0.957 121.359 120.400 0.002 0.000 3.096 84 K HA -0.150 4.170 4.320 -0.000 0.000 0.266 84 K C -0.437 176.155 176.600 -0.013 0.000 1.043 84 K CA 0.813 57.098 56.287 -0.003 0.000 0.758 84 K CB -1.409 31.090 32.500 -0.001 0.000 1.260 84 K HN 0.309 nan 8.250 nan 0.000 0.481 85 V N -2.752 117.154 119.914 -0.013 0.000 2.881 85 V HA 0.784 4.904 4.120 -0.000 0.000 0.316 85 V C 0.333 176.399 176.094 -0.046 0.000 1.070 85 V CA -0.950 61.331 62.300 -0.030 0.000 0.976 85 V CB 2.273 34.089 31.823 -0.013 0.000 1.038 85 V HN 0.069 nan 8.190 nan 0.000 0.446 86 D N 0.742 121.084 120.400 -0.096 0.000 2.449 86 D HA 0.501 5.141 4.640 -0.000 0.000 0.250 86 D C -0.380 175.764 176.300 -0.260 0.000 1.050 86 D CA -0.698 53.215 54.000 -0.145 0.000 1.024 86 D CB 1.670 42.393 40.800 -0.127 0.000 1.218 86 D HN 0.556 nan 8.370 nan 0.000 0.566 87 R N 0.141 120.373 120.500 -0.448 0.000 2.419 87 R HA 0.461 4.801 4.340 -0.000 0.000 0.305 87 R C 0.329 176.293 176.300 -0.560 0.000 1.242 87 R CA -0.360 55.266 56.100 -0.791 0.000 1.105 87 R CB 0.451 29.844 30.300 -1.512 0.000 1.116 87 R HN 0.263 nan 8.270 nan 0.000 0.523 88 G N 1.913 110.462 108.800 -0.418 0.000 2.339 88 G HA2 0.122 4.082 3.960 -0.000 0.000 0.287 88 G HA3 0.122 4.082 3.960 -0.000 0.000 0.287 88 G C -0.622 174.102 174.900 -0.293 0.000 1.163 88 G CA -0.472 44.428 45.100 -0.334 0.000 0.872 88 G HN 0.583 nan 8.290 nan 0.000 0.464 89 H N 1.090 120.092 119.070 -0.113 0.000 2.732 89 H HA 0.110 4.666 4.556 -0.000 0.000 0.351 89 H C 1.326 176.621 175.328 -0.055 0.000 1.090 89 H CA 0.180 56.201 56.048 -0.045 0.000 1.431 89 H CB 1.672 31.446 29.762 0.019 0.000 1.447 89 H HN 0.541 nan 8.280 nan 0.000 0.582 90 Q N 1.692 121.528 119.800 0.061 0.000 2.141 90 Q HA 0.211 4.551 4.340 -0.000 0.000 0.194 90 Q C 0.432 176.490 176.000 0.097 0.000 0.975 90 Q CA 0.554 56.400 55.803 0.071 0.000 0.834 90 Q CB 0.292 29.032 28.738 0.003 0.000 0.916 90 Q HN 0.684 nan 8.270 nan 0.000 0.484 91 A N 3.709 126.493 122.820 -0.060 0.000 2.354 91 A HA 0.308 4.628 4.320 -0.000 0.000 0.281 91 A C -2.252 175.172 177.584 -0.268 0.000 1.174 91 A CA -1.363 50.462 52.037 -0.352 0.000 0.828 91 A CB -0.089 18.747 19.000 -0.273 0.000 1.099 91 A HN 0.037 nan 8.150 nan 0.000 0.516 92 P HA 0.024 nan 4.420 nan 0.000 0.271 92 P C 0.815 177.936 177.300 -0.297 0.000 1.220 92 P CA -0.299 62.629 63.100 -0.286 0.000 0.768 92 P CB 0.968 32.509 31.700 -0.264 0.000 0.848 93 L N 5.283 126.264 121.223 -0.402 0.000 1.970 93 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 93 L C 2.462 179.211 176.870 -0.202 0.000 1.071 93 L CA 2.639 57.292 54.840 -0.310 0.000 0.751 93 L CB -1.641 40.139 42.059 -0.465 0.000 0.889 93 L HN 0.456 nan 8.230 nan 0.000 0.432 94 A N -1.657 121.037 122.820 -0.210 0.000 1.972 94 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 94 A C 2.292 179.788 177.584 -0.148 0.000 1.169 94 A CA 1.916 53.851 52.037 -0.169 0.000 0.635 94 A CB -0.808 18.101 19.000 -0.153 0.000 0.810 94 A HN 0.573 nan 8.150 nan 0.000 0.446 95 S N -0.920 114.689 115.700 -0.152 0.000 2.489 95 S HA 0.144 4.614 4.470 -0.000 0.000 0.228 95 S C 1.179 175.718 174.600 -0.100 0.000 0.995 95 S CA 1.044 59.173 58.200 -0.120 0.000 0.934 95 S CB -0.081 63.052 63.200 -0.112 0.000 0.771 95 S HN 0.497 nan 8.310 nan 0.000 0.522 96 L N -0.140 121.020 121.223 -0.105 0.000 3.086 96 L HA 0.425 4.765 4.340 -0.000 0.000 0.274 96 L C 1.856 178.713 176.870 -0.022 0.000 1.184 96 L CA 0.090 54.898 54.840 -0.053 0.000 1.002 96 L CB -0.098 41.941 42.059 -0.032 0.000 1.383 96 L HN 0.167 nan 8.230 nan 0.000 0.582 97 A N 0.667 123.451 122.820 -0.060 0.000 2.272 97 A HA -0.039 4.281 4.320 -0.000 0.000 0.213 97 A C 2.061 179.546 177.584 -0.166 0.000 1.183 97 A CA 1.488 53.479 52.037 -0.076 0.000 0.719 97 A CB -0.782 18.081 19.000 -0.228 0.000 0.771 97 A HN 0.425 nan 8.150 nan 0.000 0.484 98 G N -0.515 108.216 108.800 -0.115 0.000 2.880 98 G HA2 0.314 4.274 3.960 -0.000 0.000 0.209 98 G HA3 0.314 4.274 3.960 -0.000 0.000 0.209 98 G C 0.710 175.580 174.900 -0.049 0.000 1.157 98 G CA 0.612 45.639 45.100 -0.122 0.000 0.779 98 G HN 0.773 nan 8.290 nan 0.000 0.539 99 V N -0.531 119.395 119.914 0.021 0.000 3.003 99 V HA 0.424 4.544 4.120 -0.000 0.000 0.305 99 V C 1.637 177.783 176.094 0.088 0.000 1.078 99 V CA 0.361 62.681 62.300 0.033 0.000 1.083 99 V CB 1.165 33.027 31.823 0.065 0.000 1.039 99 V HN 0.224 nan 8.190 nan 0.000 0.481 100 S N 1.360 117.045 115.700 -0.025 0.000 2.383 100 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 100 S C 0.886 175.516 174.600 0.049 0.000 1.030 100 S CA 1.255 59.449 58.200 -0.011 0.000 1.002 100 S CB -0.794 62.299 63.200 -0.178 0.000 0.829 100 S HN 1.091 nan 8.310 nan 0.000 0.467 101 D N 1.009 121.425 120.400 0.028 0.000 2.738 101 D HA 0.065 4.705 4.640 -0.000 0.000 0.246 101 D C 1.302 177.500 176.300 -0.171 0.000 1.270 101 D CA -0.632 53.323 54.000 -0.075 0.000 0.833 101 D CB -1.044 39.740 40.800 -0.026 0.000 1.040 101 D HN 0.727 nan 8.370 nan 0.000 0.487 102 W N 0.982 122.219 121.300 -0.105 0.000 2.341 102 W HA -0.184 4.476 4.660 -0.000 0.000 0.283 102 W C 0.686 177.115 176.519 -0.150 0.000 1.215 102 W CA 0.726 58.003 57.345 -0.114 0.000 1.211 102 W CB -0.668 28.733 29.460 -0.097 0.000 1.131 102 W HN 0.106 nan 8.180 nan 0.000 0.552 103 E N 1.236 120.659 120.200 -1.295 0.000 2.160 103 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 103 E C 2.494 178.564 176.600 -0.884 0.000 0.991 103 E CA 2.436 58.081 56.400 -1.257 0.000 0.810 103 E CB -0.211 28.846 29.700 -1.072 0.000 0.742 103 E HN 0.348 nan 8.360 nan 0.000 0.466 104 S N 0.300 115.432 115.700 -0.945 0.000 2.500 104 S HA -0.096 4.374 4.470 -0.000 0.000 0.239 104 S C 1.830 176.201 174.600 -0.381 0.000 0.989 104 S CA 0.506 57.920 58.200 -1.310 0.000 0.951 104 S CB -0.266 62.495 63.200 -0.732 0.000 0.759 104 S HN 0.212 nan 8.310 nan 0.000 0.523 105 L N 1.099 122.266 121.223 -0.093 0.000 2.362 105 L HA 0.079 4.419 4.340 -0.000 0.000 0.219 105 L C 1.510 178.534 176.870 0.257 0.000 1.134 105 L CA 0.683 55.654 54.840 0.218 0.000 0.807 105 L CB -0.394 41.785 42.059 0.200 0.000 0.927 105 L HN 0.340 nan 8.230 nan 0.000 0.447 106 N N -1.742 117.022 118.700 0.106 0.000 2.235 106 N HA 0.039 4.779 4.740 -0.000 0.000 0.209 106 N C -0.400 175.324 175.510 0.357 0.000 1.122 106 N CA -0.004 53.192 53.050 0.244 0.000 0.845 106 N CB 0.455 38.971 38.487 0.049 0.000 1.004 106 N HN 0.083 nan 8.380 nan 0.000 0.499 107 Y N 0.775 121.179 120.300 0.174 0.000 2.346 107 Y HA 0.058 4.608 4.550 -0.000 0.000 0.330 107 Y C 1.543 177.520 175.900 0.128 0.000 1.178 107 Y CA -0.933 57.250 58.100 0.138 0.000 1.331 107 Y CB 0.736 39.276 38.460 0.134 0.000 1.253 107 Y HN -0.119 nan 8.280 nan 0.000 0.529 108 L N 1.927 123.304 121.223 0.257 0.000 2.450 108 L HA -0.172 4.168 4.340 -0.000 0.000 0.224 108 L C 2.145 179.108 176.870 0.155 0.000 1.149 108 L CA 1.423 56.355 54.840 0.154 0.000 0.816 108 L CB -1.409 40.733 42.059 0.139 0.000 0.932 108 L HN 0.703 nan 8.230 nan 0.000 0.449 109 S N -1.533 114.266 115.700 0.166 0.000 2.453 109 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 109 S C 1.642 176.292 174.600 0.083 0.000 1.005 109 S CA 0.981 59.256 58.200 0.126 0.000 0.949 109 S CB -0.468 62.815 63.200 0.139 0.000 0.774 109 S HN 0.481 nan 8.310 nan 0.000 0.510 110 N N 0.612 119.350 118.700 0.063 0.000 2.235 110 N HA 0.247 4.987 4.740 -0.000 0.000 0.209 110 N C -0.688 174.802 175.510 -0.033 0.000 1.122 110 N CA -0.122 52.890 53.050 -0.065 0.000 0.845 110 N CB 0.075 38.481 38.487 -0.134 0.000 1.004 110 N HN 0.284 nan 8.380 nan 0.000 0.499 111 I N 0.046 120.619 120.570 0.004 0.000 2.785 111 I HA 0.422 4.592 4.170 -0.000 0.000 0.302 111 I C 0.054 176.187 176.117 0.027 0.000 1.069 111 I CA -0.605 60.636 61.300 -0.098 0.000 1.045 111 I CB 1.480 39.324 38.000 -0.259 0.000 1.236 111 I HN 0.061 nan 8.210 nan 0.000 0.429 112 T N 1.121 115.595 114.554 -0.133 0.000 2.868 112 T HA 0.567 4.917 4.350 -0.000 0.000 0.306 112 T C -3.077 171.499 174.700 -0.207 0.000 1.224 112 T CA -1.955 59.966 62.100 -0.297 0.000 1.012 112 T CB 2.108 70.717 68.868 -0.431 0.000 1.221 112 T HN 0.197 nan 8.240 nan 0.000 0.499 113 P HA 0.276 nan 4.420 nan 0.000 0.271 113 P C -0.849 176.394 177.300 -0.094 0.000 1.380 113 P CA -0.029 63.056 63.100 -0.023 0.000 0.992 113 P CB 0.045 31.741 31.700 -0.007 0.000 1.230 114 Q N 3.118 122.821 119.800 -0.162 0.000 2.290 114 Q HA 0.192 4.532 4.340 -0.000 0.000 0.259 114 Q C -0.132 175.769 176.000 -0.164 0.000 0.941 114 Q CA -0.981 54.690 55.803 -0.220 0.000 0.912 114 Q CB 0.890 29.293 28.738 -0.558 0.000 1.244 114 Q HN 0.141 nan 8.270 nan 0.000 0.441 115 K N 1.998 122.338 120.400 -0.100 0.000 2.530 115 K HA -0.046 4.274 4.320 -0.000 0.000 0.280 115 K C 0.761 177.304 176.600 -0.096 0.000 1.004 115 K CA 0.438 56.681 56.287 -0.072 0.000 1.071 115 K CB 0.633 33.109 32.500 -0.040 0.000 0.876 115 K HN 0.728 nan 8.250 nan 0.000 0.487 116 S N 2.515 118.175 115.700 -0.066 0.000 2.387 116 S HA -0.173 4.297 4.470 -0.000 0.000 0.230 116 S C 1.088 175.659 174.600 -0.048 0.000 1.035 116 S CA 1.454 59.620 58.200 -0.057 0.000 1.014 116 S CB -0.023 63.158 63.200 -0.032 0.000 0.836 116 S HN 0.534 nan 8.310 nan 0.000 0.466 117 D N 0.788 121.168 120.400 -0.034 0.000 2.219 117 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 117 D C 1.772 178.053 176.300 -0.032 0.000 0.970 117 D CA 0.410 54.399 54.000 -0.018 0.000 0.851 117 D CB -0.253 40.548 40.800 0.001 0.000 0.943 117 D HN 0.277 nan 8.370 nan 0.000 0.488 118 L N 0.749 121.929 121.223 -0.071 0.000 2.084 118 L HA 0.011 4.351 4.340 -0.000 0.000 0.202 118 L C 1.720 178.514 176.870 -0.128 0.000 1.074 118 L CA 1.443 56.215 54.840 -0.113 0.000 0.757 118 L CB -0.912 41.048 42.059 -0.165 0.000 0.918 118 L HN -0.156 nan 8.230 nan 0.000 0.444 119 N N -0.111 118.484 118.700 -0.175 0.000 2.061 119 N HA -0.266 4.474 4.740 -0.000 0.000 0.193 119 N C 1.697 177.192 175.510 -0.025 0.000 1.030 119 N CA 2.098 55.065 53.050 -0.138 0.000 0.856 119 N CB -0.151 38.239 38.487 -0.162 0.000 1.023 119 N HN 0.597 nan 8.380 nan 0.000 0.424 120 Q N -1.302 118.479 119.800 -0.031 0.000 2.360 120 Q HA 0.263 4.602 4.340 -0.000 0.000 0.202 120 Q C 0.850 176.846 176.000 -0.008 0.000 0.915 120 Q CA 0.219 56.016 55.803 -0.011 0.000 0.943 120 Q CB 0.770 29.503 28.738 -0.008 0.000 1.064 120 Q HN 0.396 nan 8.270 nan 0.000 0.511 121 G N -0.088 108.705 108.800 -0.012 0.000 3.441 121 G HA2 0.310 4.270 3.960 -0.000 0.000 0.195 121 G HA3 0.310 4.270 3.960 -0.000 0.000 0.195 121 G C 0.902 175.798 174.900 -0.005 0.000 1.633 121 G CA 0.240 45.344 45.100 0.006 0.000 0.895 121 G HN 0.187 nan 8.290 nan 0.000 0.654 122 A N -0.852 121.971 122.820 0.005 0.000 1.948 122 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 122 A C 2.115 179.531 177.584 -0.281 0.000 1.177 122 A CA 1.813 53.853 52.037 0.004 0.000 0.636 122 A CB -0.863 18.213 19.000 0.126 0.000 0.815 122 A HN 0.625 nan 8.150 nan 0.000 0.449 123 W N 0.391 121.336 121.300 -0.590 0.000 2.358 123 W HA -0.138 4.522 4.660 -0.000 0.000 0.303 123 W C 2.327 178.593 176.519 -0.423 0.000 1.208 123 W CA 1.758 58.708 57.345 -0.659 0.000 1.274 123 W CB -0.162 28.952 29.460 -0.576 0.000 1.138 123 W HN 0.438 nan 8.180 nan 0.000 0.515 124 A N 0.756 123.481 122.820 -0.158 0.000 1.929 124 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 124 A C 2.003 179.438 177.584 -0.250 0.000 1.176 124 A CA 1.253 53.184 52.037 -0.177 0.000 0.628 124 A CB -0.737 18.222 19.000 -0.070 0.000 0.816 124 A HN 0.297 nan 8.150 nan 0.000 0.444 125 R N -1.131 119.237 120.500 -0.220 0.000 2.115 125 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 125 R C 2.024 178.001 176.300 -0.539 0.000 1.111 125 R CA 1.219 57.199 56.100 -0.200 0.000 0.976 125 R CB -0.405 29.922 30.300 0.046 0.000 0.870 125 R HN 0.496 nan 8.270 nan 0.000 0.445 126 L N 1.521 122.230 121.223 -0.856 0.000 2.072 126 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 126 L C 1.667 178.066 176.870 -0.784 0.000 1.079 126 L CA 1.798 55.879 54.840 -1.264 0.000 0.752 126 L CB -0.384 40.932 42.059 -1.238 0.000 0.906 126 L HN 0.056 nan 8.230 nan 0.000 0.436 127 E N -0.523 119.280 120.200 -0.662 0.000 2.118 127 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 127 E C 1.788 178.206 176.600 -0.304 0.000 0.992 127 E CA 1.443 57.572 56.400 -0.452 0.000 0.804 127 E CB -0.144 29.316 29.700 -0.400 0.000 0.741 127 E HN 0.642 nan 8.360 nan 0.000 0.458 128 D N 0.084 120.313 120.400 -0.284 0.000 2.117 128 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 128 D C 1.955 178.162 176.300 -0.154 0.000 0.987 128 D CA 1.118 55.009 54.000 -0.182 0.000 0.829 128 D CB 0.144 40.861 40.800 -0.137 0.000 0.961 128 D HN -0.028 nan 8.370 nan 0.000 0.460 129 Q N 0.187 119.862 119.800 -0.208 0.000 2.172 129 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 129 Q C 2.013 177.953 176.000 -0.100 0.000 0.964 129 Q CA 0.901 56.633 55.803 -0.118 0.000 0.855 129 Q CB -0.336 28.342 28.738 -0.099 0.000 0.918 129 Q HN 0.626 nan 8.270 nan 0.000 0.444 130 E N 0.899 120.996 120.200 -0.172 0.000 2.077 130 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 130 E C 2.069 178.638 176.600 -0.052 0.000 0.989 130 E CA 0.921 57.264 56.400 -0.096 0.000 0.800 130 E CB 0.023 29.643 29.700 -0.135 0.000 0.746 130 E HN 0.170 nan 8.360 nan 0.000 0.452 131 R N 0.600 121.053 120.500 -0.078 0.000 2.092 131 R HA -0.096 4.243 4.340 -0.000 0.000 0.231 131 R C 2.215 178.488 176.300 -0.044 0.000 1.119 131 R CA 1.458 57.522 56.100 -0.060 0.000 0.970 131 R CB 0.035 30.284 30.300 -0.084 0.000 0.864 131 R HN 0.019 nan 8.270 nan 0.000 0.440 132 K N 0.350 120.726 120.400 -0.041 0.000 2.209 132 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 132 K C 1.986 178.585 176.600 -0.001 0.000 1.048 132 K CA 0.977 57.251 56.287 -0.020 0.000 0.940 132 K CB -0.037 32.456 32.500 -0.012 0.000 0.729 132 K HN 0.234 nan 8.250 nan 0.000 0.451 133 L N 0.382 121.610 121.223 0.008 0.000 2.079 133 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 133 L C 2.203 179.085 176.870 0.019 0.000 1.081 133 L CA 0.654 55.512 54.840 0.030 0.000 0.752 133 L CB -0.298 41.789 42.059 0.047 0.000 0.896 133 L HN 0.161 nan 8.230 nan 0.000 0.433 134 I N 0.014 120.584 120.570 -0.000 0.000 2.916 134 I HA -0.235 3.935 4.170 -0.000 0.000 0.267 134 I C 1.627 177.737 176.117 -0.011 0.000 1.263 134 I CA 1.299 62.592 61.300 -0.011 0.000 1.471 134 I CB -0.431 37.549 38.000 -0.034 0.000 1.089 134 I HN 0.175 nan 8.210 nan 0.000 0.468 135 D N 0.268 120.663 120.400 -0.008 0.000 2.317 135 D HA -0.004 4.636 4.640 -0.000 0.000 0.211 135 D C 0.941 177.242 176.300 0.003 0.000 0.966 135 D CA 0.369 54.364 54.000 -0.008 0.000 0.876 135 D CB -0.041 40.753 40.800 -0.009 0.000 0.927 135 D HN 0.281 nan 8.370 nan 0.000 0.519 136 R N 0.417 120.925 120.500 0.013 0.000 2.537 136 R HA 0.275 4.615 4.340 -0.000 0.000 0.280 136 R C 1.204 177.515 176.300 0.018 0.000 1.058 136 R CA -0.083 56.030 56.100 0.021 0.000 1.057 136 R CB 0.947 31.269 30.300 0.036 0.000 0.973 136 R HN -0.048 nan 8.270 nan 0.000 0.438 137 A N 2.973 125.803 122.820 0.017 0.000 1.902 137 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 137 A C 1.241 178.837 177.584 0.020 0.000 1.181 137 A CA 1.881 53.927 52.037 0.015 0.000 0.623 137 A CB -0.270 18.738 19.000 0.013 0.000 0.818 137 A HN 0.849 nan 8.150 nan 0.000 0.443 138 D N -0.838 119.578 120.400 0.026 0.000 2.349 138 D HA 0.105 4.745 4.640 -0.000 0.000 0.224 138 D C 0.310 176.633 176.300 0.037 0.000 1.029 138 D CA 0.115 54.133 54.000 0.030 0.000 0.879 138 D CB -0.340 40.478 40.800 0.031 0.000 0.906 138 D HN 0.443 nan 8.370 nan 0.000 0.528 139 I N 1.456 122.049 120.570 0.039 0.000 2.328 139 I HA 0.103 4.272 4.170 -0.000 0.000 0.287 139 I C 0.861 177.000 176.117 0.036 0.000 1.012 139 I CA -0.422 60.906 61.300 0.047 0.000 1.195 139 I CB 1.787 39.818 38.000 0.052 0.000 1.350 139 I HN -0.066 nan 8.210 nan 0.000 0.464 140 S N 2.444 118.173 115.700 0.048 0.000 2.497 140 S HA 0.248 4.717 4.470 -0.000 0.000 0.218 140 S C 0.624 175.247 174.600 0.039 0.000 1.023 140 S CA -0.183 58.042 58.200 0.041 0.000 0.913 140 S CB 0.396 63.632 63.200 0.059 0.000 0.800 140 S HN 0.492 nan 8.310 nan 0.000 0.505 141 S N 0.118 115.855 115.700 0.062 0.000 2.556 141 S HA 0.695 5.165 4.470 -0.000 0.000 0.271 141 S C -1.454 173.127 174.600 -0.032 0.000 1.135 141 S CA -0.637 57.583 58.200 0.032 0.000 0.858 141 S CB 2.237 65.543 63.200 0.177 0.000 1.114 141 S HN 0.169 nan 8.310 nan 0.000 0.468 142 V N 2.995 122.830 119.914 -0.133 0.000 2.482 142 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 142 V C -1.760 174.148 176.094 -0.310 0.000 1.026 142 V CA -0.540 61.674 62.300 -0.143 0.000 0.856 142 V CB 1.073 32.863 31.823 -0.054 0.000 1.001 142 V HN 0.879 nan 8.190 nan 0.000 0.424 143 Y N 2.405 122.422 120.300 -0.472 0.000 2.331 143 Y HA 0.653 5.203 4.550 0.000 0.000 0.338 143 Y C 0.717 176.349 175.900 -0.446 0.000 0.976 143 Y CA -0.296 57.464 58.100 -0.568 0.000 1.137 143 Y CB 2.163 39.951 38.460 -1.120 0.000 1.172 143 Y HN 0.563 nan 8.280 nan 0.000 0.478 144 T N 3.389 117.773 114.554 -0.284 0.000 2.893 144 T HA 0.681 5.031 4.350 -0.000 0.000 0.291 144 T C -1.056 173.513 174.700 -0.218 0.000 1.028 144 T CA -0.723 61.187 62.100 -0.317 0.000 0.995 144 T CB 1.625 70.062 68.868 -0.718 0.000 1.051 144 T HN 0.236 nan 8.240 nan 0.000 0.470 145 V N 1.956 121.916 119.914 0.076 0.000 2.588 145 V HA 0.796 4.915 4.120 -0.000 0.000 0.304 145 V C -0.042 176.195 176.094 0.239 0.000 1.042 145 V CA -0.614 61.821 62.300 0.225 0.000 0.877 145 V CB 1.910 33.922 31.823 0.316 0.000 0.996 145 V HN 0.985 nan 8.190 nan 0.000 0.425 146 T N 2.472 117.069 114.554 0.071 0.000 2.896 146 T HA 0.907 5.257 4.350 -0.000 0.000 0.297 146 T C -0.343 173.916 174.700 -0.736 0.000 1.108 146 T CA 0.270 62.183 62.100 -0.312 0.000 1.004 146 T CB 1.951 70.905 68.868 0.144 0.000 1.159 146 T HN 1.319 nan 8.240 nan 0.000 0.499 147 G N 2.524 110.466 108.800 -1.432 0.000 2.441 147 G HA2 0.667 4.627 3.960 -0.000 0.000 0.294 147 G HA3 0.667 4.627 3.960 -0.000 0.000 0.294 147 G C -3.479 170.946 174.900 -0.792 0.000 1.393 147 G CA -0.868 43.724 45.100 -0.848 0.000 0.796 147 G HN 0.639 nan 8.290 nan 0.000 0.494 148 P HA 0.708 nan 4.420 nan 0.000 0.286 148 P C -0.812 176.352 177.300 -0.226 0.000 1.292 148 P CA -0.759 62.063 63.100 -0.464 0.000 0.842 148 P CB 2.085 33.386 31.700 -0.664 0.000 1.207 149 L N 0.377 121.315 121.223 -0.474 0.000 2.354 149 L HA 0.458 4.798 4.340 -0.000 0.000 0.269 149 L C -0.763 175.762 176.870 -0.575 0.000 1.005 149 L CA -0.805 53.878 54.840 -0.262 0.000 0.819 149 L CB 1.785 43.809 42.059 -0.058 0.000 1.311 149 L HN 0.355 nan 8.230 nan 0.000 0.423 150 Y N 0.531 120.839 120.300 0.014 0.000 2.662 150 Y HA 0.268 4.818 4.550 -0.000 0.000 0.358 150 Y C 0.442 176.343 175.900 0.002 0.000 1.041 150 Y CA -0.504 57.594 58.100 -0.003 0.000 1.184 150 Y CB 0.838 39.312 38.460 0.023 0.000 1.114 150 Y HN 0.557 nan 8.280 nan 0.000 0.650 151 E N 1.567 121.813 120.200 0.077 0.000 2.511 151 E HA 0.182 4.532 4.350 -0.000 0.000 0.209 151 E C 0.211 176.837 176.600 0.043 0.000 0.986 151 E CA -0.112 56.322 56.400 0.057 0.000 0.974 151 E CB 0.860 30.578 29.700 0.030 0.000 1.030 151 E HN 0.538 nan 8.360 nan 0.000 0.490 152 R N 0.276 120.801 120.500 0.042 0.000 2.629 152 R HA 0.240 4.580 4.340 -0.000 0.000 0.266 152 R C -1.624 174.694 176.300 0.030 0.000 1.051 152 R CA -0.883 55.234 56.100 0.029 0.000 0.895 152 R CB 0.819 31.129 30.300 0.017 0.000 1.246 152 R HN -0.264 nan 8.270 nan 0.000 0.459 153 D N 2.565 122.977 120.400 0.020 0.000 2.450 153 D HA 0.046 4.686 4.640 -0.000 0.000 0.247 153 D C 0.241 176.547 176.300 0.010 0.000 1.162 153 D CA 0.142 54.150 54.000 0.013 0.000 0.879 153 D CB 0.862 41.663 40.800 0.000 0.000 1.163 153 D HN 0.519 nan 8.370 nan 0.000 0.472 154 M N 2.188 121.796 119.600 0.013 0.000 2.346 154 M HA 0.243 4.723 4.480 -0.000 0.000 0.280 154 M C 0.921 177.227 176.300 0.011 0.000 1.075 154 M CA -0.044 55.262 55.300 0.010 0.000 0.989 154 M CB -0.338 32.266 32.600 0.008 0.000 1.447 154 M HN 0.602 nan 8.290 nan 0.000 0.511 155 G N 1.655 110.455 108.800 0.001 0.000 2.627 155 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.214 155 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.214 155 G C -0.776 174.122 174.900 -0.004 0.000 1.331 155 G CA -0.910 44.189 45.100 -0.002 0.000 0.891 155 G HN 0.202 nan 8.290 nan 0.000 0.539 156 K N -0.656 119.756 120.400 0.019 0.000 2.435 156 K HA 0.577 4.897 4.320 -0.000 0.000 0.251 156 K C 0.096 176.804 176.600 0.180 0.000 0.954 156 K CA -0.923 55.416 56.287 0.087 0.000 0.820 156 K CB 1.987 34.466 32.500 -0.035 0.000 1.292 156 K HN 0.566 nan 8.250 nan 0.000 0.436 157 L N 4.081 125.509 121.223 0.340 0.000 2.513 157 L HA 0.030 4.370 4.340 -0.000 0.000 0.272 157 L C -0.849 176.034 176.870 0.022 0.000 1.187 157 L CA -0.939 53.920 54.840 0.032 0.000 0.895 157 L CB 0.196 42.089 42.059 -0.276 0.000 1.147 157 L HN 0.394 nan 8.230 nan 0.000 0.483 158 P HA -0.073 nan 4.420 nan 0.000 0.221 158 P C 1.016 178.305 177.300 -0.019 0.000 1.150 158 P CA 0.836 63.934 63.100 -0.003 0.000 0.800 158 P CB 0.272 31.971 31.700 -0.002 0.000 0.787 159 G N -1.276 107.494 108.800 -0.048 0.000 3.383 159 G HA2 0.160 4.120 3.960 -0.000 0.000 0.251 159 G HA3 0.160 4.120 3.960 -0.000 0.000 0.251 159 G C -0.066 174.793 174.900 -0.069 0.000 1.203 159 G CA 0.178 45.248 45.100 -0.050 0.000 0.852 159 G HN 0.340 nan 8.290 nan 0.000 0.531 160 T N -1.291 113.221 114.554 -0.070 0.000 2.894 160 T HA 0.362 4.712 4.350 -0.000 0.000 0.309 160 T C 0.220 174.908 174.700 -0.019 0.000 1.208 160 T CA -0.500 61.555 62.100 -0.075 0.000 1.016 160 T CB 1.832 70.599 68.868 -0.168 0.000 1.192 160 T HN 0.088 nan 8.240 nan 0.000 0.491 161 Q N 0.846 120.635 119.800 -0.018 0.000 2.319 161 Q HA 0.247 4.587 4.340 -0.000 0.000 0.209 161 Q C 0.143 176.148 176.000 0.009 0.000 0.884 161 Q CA -0.006 55.797 55.803 0.000 0.000 0.938 161 Q CB 0.558 29.289 28.738 -0.011 0.000 1.098 161 Q HN 0.396 nan 8.270 nan 0.000 0.517 162 K N 1.386 121.786 120.400 0.000 0.000 2.436 162 K HA 0.242 4.562 4.320 -0.000 0.000 0.275 162 K C -0.327 176.327 176.600 0.090 0.000 0.999 162 K CA -0.255 56.033 56.287 0.001 0.000 0.980 162 K CB 0.723 33.188 32.500 -0.060 0.000 0.919 162 K HN 0.052 nan 8.250 nan 0.000 0.484 163 A N 4.466 127.301 122.820 0.025 0.000 2.409 163 A HA 0.183 4.503 4.320 -0.000 0.000 0.267 163 A C -0.299 177.298 177.584 0.023 0.000 1.127 163 A CA -0.120 51.914 52.037 -0.004 0.000 0.795 163 A CB 0.030 19.000 19.000 -0.050 0.000 1.061 163 A HN 0.915 nan 8.150 nan 0.000 0.502 164 H N -0.371 118.640 119.070 -0.098 0.000 2.990 164 H HA 0.685 5.241 4.556 -0.000 0.000 0.336 164 H C -1.659 173.669 175.328 0.000 0.000 1.306 164 H CA -0.787 55.194 56.048 -0.113 0.000 1.118 164 H CB 1.056 30.726 29.762 -0.152 0.000 1.856 164 H HN 0.347 nan 8.280 nan 0.000 0.538 165 T N 2.500 117.133 114.554 0.133 0.000 2.906 165 T HA 0.356 4.706 4.350 -0.000 0.000 0.302 165 T C 0.497 175.484 174.700 0.478 0.000 1.002 165 T CA -0.618 61.562 62.100 0.132 0.000 0.988 165 T CB 0.584 69.415 68.868 -0.062 0.000 0.972 165 T HN 0.397 nan 8.240 nan 0.000 0.447 166 I N 4.993 125.761 120.570 0.331 0.000 2.556 166 I HA 0.202 4.372 4.170 -0.000 0.000 0.284 166 I C -1.948 174.242 176.117 0.121 0.000 1.114 166 I CA -2.130 59.286 61.300 0.194 0.000 1.418 166 I CB 0.714 38.774 38.000 0.101 0.000 1.394 166 I HN 0.282 nan 8.210 nan 0.000 0.552 167 P HA 0.012 nan 4.420 nan 0.000 0.270 167 P C 0.212 177.297 177.300 -0.359 0.000 1.223 167 P CA -0.108 62.706 63.100 -0.477 0.000 0.785 167 P CB 0.608 31.758 31.700 -0.916 0.000 0.923 168 S N 0.056 115.537 115.700 -0.365 0.000 2.505 168 S HA 0.554 5.024 4.470 -0.000 0.000 0.216 168 S C 0.516 174.973 174.600 -0.238 0.000 1.018 168 S CA 0.252 58.329 58.200 -0.205 0.000 0.911 168 S CB 0.047 63.189 63.200 -0.097 0.000 0.818 168 S HN 0.650 nan 8.310 nan 0.000 0.497 169 A N -0.003 122.559 122.820 -0.431 0.000 2.599 169 A HA 0.761 5.081 4.320 -0.000 0.000 0.290 169 A C -2.186 175.021 177.584 -0.628 0.000 1.101 169 A CA -0.868 50.982 52.037 -0.311 0.000 0.674 169 A CB 0.649 19.616 19.000 -0.055 0.000 1.277 169 A HN 0.305 nan 8.150 nan 0.000 0.419 170 Y N 0.155 120.436 120.300 -0.032 0.000 2.492 170 Y HA 0.689 5.239 4.550 -0.000 0.000 0.346 170 Y C -0.290 175.788 175.900 0.296 0.000 0.997 170 Y CA -0.523 57.504 58.100 -0.122 0.000 1.025 170 Y CB 1.695 39.787 38.460 -0.613 0.000 1.263 170 Y HN 0.867 nan 8.280 nan 0.000 0.454 171 W N 1.179 122.751 121.300 0.454 0.000 2.902 171 W HA 0.833 5.493 4.660 -0.000 0.000 0.346 171 W C -1.781 175.074 176.519 0.558 0.000 1.139 171 W CA -1.281 56.350 57.345 0.478 0.000 1.139 171 W CB 2.003 31.613 29.460 0.250 0.000 1.439 171 W HN 0.527 nan 8.180 nan 0.000 0.558 172 K N 1.352 122.225 120.400 0.788 0.000 2.553 172 K HA 0.478 4.798 4.320 -0.000 0.000 0.250 172 K C -2.185 174.761 176.600 0.577 0.000 0.953 172 K CA -0.530 56.096 56.287 0.564 0.000 0.800 172 K CB 2.664 35.362 32.500 0.332 0.000 1.243 172 K HN 0.390 nan 8.250 nan 0.000 0.435 173 V N 6.021 126.232 119.914 0.495 0.000 2.409 173 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 173 V C -0.431 175.921 176.094 0.431 0.000 1.020 173 V CA -0.634 61.905 62.300 0.399 0.000 0.848 173 V CB 1.326 33.262 31.823 0.188 0.000 0.990 173 V HN 0.641 nan 8.190 nan 0.000 0.430 174 I N 5.699 126.571 120.570 0.503 0.000 2.689 174 I HA 0.730 4.900 4.170 -0.000 0.000 0.299 174 I C -0.917 175.559 176.117 0.598 0.000 1.059 174 I CA -0.697 60.861 61.300 0.431 0.000 1.055 174 I CB 2.148 40.338 38.000 0.317 0.000 1.243 174 I HN 0.673 nan 8.210 nan 0.000 0.425 175 F N 4.761 124.921 119.950 0.349 0.000 2.654 175 F HA 0.791 5.318 4.527 0.000 0.000 0.308 175 F C -1.363 174.569 175.800 0.220 0.000 1.108 175 F CA -1.205 56.954 58.000 0.266 0.000 0.957 175 F CB 0.937 39.992 39.000 0.093 0.000 1.309 175 F HN 0.337 nan 8.300 nan 0.000 0.446 176 I N 0.797 121.595 120.570 0.381 0.000 2.607 176 I HA 0.665 4.835 4.170 -0.000 0.000 0.305 176 I C 0.243 176.550 176.117 0.316 0.000 0.995 176 I CA -0.759 60.680 61.300 0.232 0.000 1.148 176 I CB 1.420 39.528 38.000 0.181 0.000 1.323 176 I HN 0.857 nan 8.210 nan 0.000 0.461 177 N N 2.875 121.718 118.700 0.238 0.000 2.869 177 N HA -0.297 4.443 4.740 -0.000 0.000 0.185 177 N C 0.681 176.397 175.510 0.344 0.000 0.446 177 N CA 2.242 55.439 53.050 0.245 0.000 1.773 177 N CB -1.173 37.402 38.487 0.146 0.000 1.411 177 N HN 0.872 nan 8.380 nan 0.000 0.389 178 N N 0.480 119.324 118.700 0.241 0.000 2.414 178 N HA 0.138 4.878 4.740 -0.000 0.000 0.189 178 N C 0.288 175.812 175.510 0.024 0.000 1.039 178 N CA 1.240 54.373 53.050 0.137 0.000 0.889 178 N CB 0.356 38.858 38.487 0.026 0.000 1.085 178 N HN 0.559 nan 8.380 nan 0.000 0.442 179 S N -0.280 115.313 115.700 -0.178 0.000 2.558 179 S HA 0.271 4.741 4.470 -0.000 0.000 0.277 179 S C -2.612 171.521 174.600 -0.777 0.000 1.143 179 S CA -0.987 56.769 58.200 -0.739 0.000 0.865 179 S CB 1.971 64.860 63.200 -0.517 0.000 1.102 179 S HN -0.172 nan 8.310 nan 0.000 0.454 180 P HA 0.064 nan 4.420 nan 0.000 0.228 180 P C 1.260 178.289 177.300 -0.452 0.000 1.151 180 P CA 1.199 63.789 63.100 -0.849 0.000 0.770 180 P CB -0.241 30.459 31.700 -1.666 0.000 0.786 181 A N 0.168 122.716 122.820 -0.452 0.000 2.019 181 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 181 A C 1.999 179.497 177.584 -0.144 0.000 1.164 181 A CA 2.174 54.059 52.037 -0.253 0.000 0.644 181 A CB -0.970 17.886 19.000 -0.239 0.000 0.805 181 A HN 0.255 nan 8.150 nan 0.000 0.449 182 V N -4.807 115.019 119.914 -0.147 0.000 3.426 182 V HA 0.313 4.433 4.120 -0.000 0.000 0.279 182 V C 0.003 176.048 176.094 -0.081 0.000 1.544 182 V CA -0.104 62.144 62.300 -0.087 0.000 1.017 182 V CB -0.880 30.892 31.823 -0.085 0.000 0.821 182 V HN 0.334 nan 8.190 nan 0.000 0.432 183 N N 0.396 119.051 118.700 -0.075 0.000 2.404 183 N HA 0.530 5.270 4.740 -0.000 0.000 0.297 183 N C -0.887 174.673 175.510 0.084 0.000 1.163 183 N CA -0.789 52.225 53.050 -0.060 0.000 0.864 183 N CB 0.625 39.132 38.487 0.033 0.000 1.247 183 N HN 0.218 nan 8.380 nan 0.000 0.510 184 H N 0.743 119.880 119.070 0.113 0.000 2.972 184 H HA 0.063 4.619 4.556 -0.000 0.000 0.343 184 H C -0.621 174.832 175.328 0.208 0.000 1.054 184 H CA 0.398 56.485 56.048 0.065 0.000 1.412 184 H CB -0.028 29.758 29.762 0.041 0.000 1.385 184 H HN 0.554 nan 8.280 nan 0.000 0.600 185 Y N -1.074 119.403 120.300 0.295 0.000 2.677 185 Y HA 0.776 5.326 4.550 -0.000 0.000 0.334 185 Y C -1.142 174.927 175.900 0.280 0.000 1.154 185 Y CA -1.336 56.966 58.100 0.337 0.000 1.070 185 Y CB 0.945 39.626 38.460 0.368 0.000 1.294 185 Y HN 0.742 nan 8.280 nan 0.000 0.475 186 A N 0.713 123.856 122.820 0.538 0.000 2.610 186 A HA 0.962 5.282 4.320 -0.000 0.000 0.291 186 A C -1.821 175.935 177.584 0.286 0.000 1.086 186 A CA -0.427 51.775 52.037 0.275 0.000 0.677 186 A CB 1.188 20.331 19.000 0.238 0.000 1.278 186 A HN 1.948 nan 8.150 nan 0.000 0.414 187 A N 0.272 123.073 122.820 -0.031 0.000 2.488 187 A HA 0.852 5.172 4.320 -0.000 0.000 0.298 187 A C -1.535 175.916 177.584 -0.221 0.000 1.044 187 A CA -0.357 51.714 52.037 0.056 0.000 0.693 187 A CB 0.741 19.777 19.000 0.059 0.000 1.272 187 A HN 1.102 nan 8.150 nan 0.000 0.402 188 F N 0.927 121.031 119.950 0.256 0.000 2.603 188 F HA 0.793 5.320 4.527 -0.000 0.000 0.317 188 F C -0.537 175.398 175.800 0.223 0.000 1.066 188 F CA -0.964 57.151 58.000 0.191 0.000 0.941 188 F CB 2.401 41.571 39.000 0.283 0.000 1.291 188 F HN 0.440 nan 8.300 nan 0.000 0.472 189 L N 2.826 124.166 121.223 0.195 0.000 2.482 189 L HA 0.618 4.958 4.340 -0.000 0.000 0.269 189 L C -2.004 174.848 176.870 -0.030 0.000 0.967 189 L CA -0.841 54.140 54.840 0.234 0.000 0.851 189 L CB 1.023 43.200 42.059 0.197 0.000 1.242 189 L HN 0.414 nan 8.230 nan 0.000 0.404 190 F N 2.438 122.553 119.950 0.275 0.000 2.482 190 F HA 0.441 4.968 4.527 -0.000 0.000 0.331 190 F C 0.410 176.229 175.800 0.032 0.000 1.115 190 F CA -0.720 57.301 58.000 0.036 0.000 0.955 190 F CB 1.704 40.726 39.000 0.037 0.000 1.136 190 F HN 0.501 nan 8.300 nan 0.000 0.452 191 D N 1.262 121.744 120.400 0.136 0.000 2.339 191 D HA 0.086 4.726 4.640 -0.000 0.000 0.245 191 D C 1.038 177.387 176.300 0.081 0.000 1.115 191 D CA -0.055 53.998 54.000 0.088 0.000 0.917 191 D CB 1.040 41.887 40.800 0.078 0.000 1.192 191 D HN 0.466 nan 8.370 nan 0.000 0.428 192 Q N 1.344 121.168 119.800 0.040 0.000 2.135 192 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 192 Q C 0.567 176.583 176.000 0.026 0.000 0.981 192 Q CA 1.299 57.128 55.803 0.042 0.000 0.856 192 Q CB -0.242 28.498 28.738 0.003 0.000 0.902 192 Q HN 0.572 nan 8.270 nan 0.000 0.425 193 N N 0.307 119.026 118.700 0.031 0.000 2.375 193 N HA 0.021 4.760 4.740 -0.000 0.000 0.220 193 N C -0.623 174.918 175.510 0.051 0.000 1.170 193 N CA -0.232 52.840 53.050 0.036 0.000 0.833 193 N CB 0.391 38.901 38.487 0.038 0.000 1.069 193 N HN -0.029 nan 8.380 nan 0.000 0.479 194 T N 2.548 117.128 114.554 0.044 0.000 2.888 194 T HA 0.093 4.443 4.350 -0.000 0.000 0.301 194 T C -2.160 172.583 174.700 0.071 0.000 1.001 194 T CA -0.865 61.267 62.100 0.054 0.000 1.147 194 T CB 0.707 69.559 68.868 -0.027 0.000 0.931 194 T HN 0.043 nan 8.240 nan 0.000 0.541 195 P HA 0.125 nan 4.420 nan 0.000 0.267 195 P C 0.724 178.080 177.300 0.094 0.000 1.200 195 P CA -0.391 62.770 63.100 0.102 0.000 0.772 195 P CB 0.631 32.406 31.700 0.126 0.000 0.855 196 K N 2.503 122.943 120.400 0.067 0.000 2.113 196 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 196 K C 1.666 178.312 176.600 0.077 0.000 1.047 196 K CA 2.209 58.530 56.287 0.055 0.000 0.928 196 K CB -0.987 31.536 32.500 0.039 0.000 0.716 196 K HN 0.608 nan 8.250 nan 0.000 0.446 197 G N -0.769 108.085 108.800 0.090 0.000 3.284 197 G HA2 0.320 4.280 3.960 -0.000 0.000 0.236 197 G HA3 0.320 4.280 3.960 -0.000 0.000 0.236 197 G C -0.061 174.926 174.900 0.144 0.000 1.158 197 G CA 0.088 45.248 45.100 0.100 0.000 0.774 197 G HN 0.475 nan 8.290 nan 0.000 0.545 198 A N 0.625 123.564 122.820 0.199 0.000 2.531 198 A HA 0.352 4.672 4.320 -0.000 0.000 0.236 198 A C 0.032 177.828 177.584 0.353 0.000 1.062 198 A CA -0.101 52.125 52.037 0.315 0.000 0.760 198 A CB 0.345 19.627 19.000 0.470 0.000 0.995 198 A HN 0.204 nan 8.150 nan 0.000 0.501 199 D N 2.045 122.633 120.400 0.312 0.000 2.325 199 D HA 0.212 4.852 4.640 -0.000 0.000 0.251 199 D C 0.913 177.449 176.300 0.394 0.000 1.196 199 D CA -0.542 53.584 54.000 0.210 0.000 0.866 199 D CB 0.099 40.915 40.800 0.026 0.000 1.101 199 D HN 0.417 nan 8.370 nan 0.000 0.476 200 F N 2.275 122.489 119.950 0.441 0.000 2.307 200 F HA -0.110 4.416 4.527 -0.000 0.000 0.301 200 F C 1.824 177.967 175.800 0.573 0.000 1.076 200 F CA 0.136 58.538 58.000 0.670 0.000 1.383 200 F CB -1.001 38.214 39.000 0.359 0.000 1.055 200 F HN 0.307 nan 8.300 nan 0.000 0.526 201 c N 1.028 119.457 118.600 -0.286 0.000 2.419 201 c HA -0.147 4.423 4.570 -0.000 0.000 0.281 201 c C 2.536 176.609 174.090 -0.028 0.000 1.336 201 c CA 1.061 57.304 56.329 -0.143 0.000 1.770 201 c CB -1.511 40.799 42.510 -0.332 0.000 1.929 201 c HN 0.600 nan 8.230 nan 0.000 0.509 202 Q N -0.560 119.123 119.800 -0.194 0.000 2.472 202 Q HA 0.014 4.354 4.340 -0.000 0.000 0.208 202 Q C 0.391 175.977 176.000 -0.690 0.000 0.958 202 Q CA 0.854 56.361 55.803 -0.493 0.000 0.932 202 Q CB -0.046 28.268 28.738 -0.708 0.000 1.007 202 Q HN 0.727 nan 8.270 nan 0.000 0.508 203 F N 0.269 120.254 119.950 0.058 0.000 2.850 203 F HA 0.280 4.807 4.527 -0.000 0.000 0.306 203 F C 0.267 176.045 175.800 -0.037 0.000 1.162 203 F CA -0.628 57.327 58.000 -0.075 0.000 1.327 203 F CB 0.317 39.045 39.000 -0.453 0.000 0.953 203 F HN -0.226 nan 8.300 nan 0.000 0.507 204 R N 1.198 121.707 120.500 0.015 0.000 2.491 204 R HA 0.502 4.842 4.340 -0.000 0.000 0.283 204 R C -0.026 176.195 176.300 -0.132 0.000 1.072 204 R CA -0.175 55.788 56.100 -0.229 0.000 1.048 204 R CB 1.120 31.267 30.300 -0.255 0.000 0.983 204 R HN 0.205 nan 8.270 nan 0.000 0.450 205 V N -1.580 118.252 119.914 -0.138 0.000 3.103 205 V HA 0.628 4.748 4.120 -0.000 0.000 0.311 205 V C -0.095 175.968 176.094 -0.053 0.000 1.322 205 V CA -0.993 61.271 62.300 -0.060 0.000 1.063 205 V CB 1.815 33.631 31.823 -0.012 0.000 1.090 205 V HN 0.850 nan 8.190 nan 0.000 0.462 206 T N -2.156 112.377 114.554 -0.036 0.000 2.943 206 T HA 0.576 4.926 4.350 -0.000 0.000 0.284 206 T C 0.852 175.504 174.700 -0.079 0.000 1.015 206 T CA 0.037 62.124 62.100 -0.022 0.000 1.042 206 T CB 1.496 70.353 68.868 -0.018 0.000 1.055 206 T HN 0.750 nan 8.240 nan 0.000 0.500 207 V N 1.080 120.921 119.914 -0.121 0.000 2.515 207 V HA -0.096 4.024 4.120 -0.000 0.000 0.250 207 V C 2.515 178.451 176.094 -0.264 0.000 1.058 207 V CA 2.217 64.349 62.300 -0.280 0.000 1.064 207 V CB -1.018 30.508 31.823 -0.495 0.000 0.675 207 V HN 1.082 nan 8.190 nan 0.000 0.461 208 D N 0.309 120.603 120.400 -0.177 0.000 2.123 208 D HA -0.261 4.379 4.640 -0.000 0.000 0.196 208 D C 2.177 178.390 176.300 -0.145 0.000 0.992 208 D CA 1.764 55.675 54.000 -0.148 0.000 0.833 208 D CB -0.088 40.657 40.800 -0.091 0.000 0.954 208 D HN 0.587 nan 8.370 nan 0.000 0.455 209 E N -0.349 119.777 120.200 -0.124 0.000 2.077 209 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 209 E C 2.257 178.759 176.600 -0.162 0.000 0.989 209 E CA 0.985 57.320 56.400 -0.109 0.000 0.800 209 E CB -0.164 29.493 29.700 -0.071 0.000 0.746 209 E HN 0.426 nan 8.360 nan 0.000 0.452 210 I N 1.000 121.426 120.570 -0.240 0.000 2.179 210 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 210 I C 2.359 178.210 176.117 -0.443 0.000 1.088 210 I CA 1.350 62.400 61.300 -0.417 0.000 1.357 210 I CB -0.312 37.329 38.000 -0.599 0.000 1.051 210 I HN 0.177 nan 8.210 nan 0.000 0.409 211 E N 0.951 120.928 120.200 -0.371 0.000 2.085 211 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 211 E C 2.118 178.605 176.600 -0.188 0.000 0.994 211 E CA 1.232 57.457 56.400 -0.292 0.000 0.801 211 E CB -0.069 29.483 29.700 -0.246 0.000 0.743 211 E HN 0.443 nan 8.360 nan 0.000 0.453 212 K N 0.315 120.622 120.400 -0.154 0.000 2.211 212 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 212 K C 1.844 178.396 176.600 -0.080 0.000 1.050 212 K CA 0.761 56.990 56.287 -0.098 0.000 0.945 212 K CB 0.096 32.548 32.500 -0.079 0.000 0.732 212 K HN -0.035 nan 8.250 nan 0.000 0.451 213 R N -0.300 120.137 120.500 -0.106 0.000 2.334 213 R HA 0.033 4.373 4.340 -0.000 0.000 0.216 213 R C 1.420 177.693 176.300 -0.045 0.000 0.905 213 R CA 0.978 57.039 56.100 -0.065 0.000 1.064 213 R CB 0.572 30.835 30.300 -0.061 0.000 1.046 213 R HN 0.238 nan 8.270 nan 0.000 0.508 214 T N -5.308 109.195 114.554 -0.085 0.000 2.964 214 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 214 T C 1.408 176.124 174.700 0.026 0.000 0.982 214 T CA 0.498 62.592 62.100 -0.010 0.000 0.959 214 T CB 1.048 69.859 68.868 -0.095 0.000 1.141 214 T HN 0.195 nan 8.240 nan 0.000 0.494 215 G N 1.624 110.409 108.800 -0.026 0.000 2.143 215 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.249 215 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.249 215 G C -0.149 174.751 174.900 -0.000 0.000 0.981 215 G CA 0.327 45.426 45.100 -0.002 0.000 0.665 215 G HN 0.671 nan 8.290 nan 0.000 0.528 216 L N -0.286 120.912 121.223 -0.042 0.000 2.332 216 L HA 0.777 5.117 4.340 -0.000 0.000 0.269 216 L C 0.586 177.376 176.870 -0.133 0.000 1.016 216 L CA -1.322 53.488 54.840 -0.051 0.000 0.809 216 L CB 1.655 43.690 42.059 -0.039 0.000 1.280 216 L HN -0.003 nan 8.230 nan 0.000 0.447 217 I N 1.945 122.436 120.570 -0.132 0.000 2.411 217 I HA 0.337 4.507 4.170 -0.000 0.000 0.284 217 I C -0.491 175.500 176.117 -0.210 0.000 1.012 217 I CA -0.297 60.910 61.300 -0.155 0.000 1.119 217 I CB 1.663 39.609 38.000 -0.091 0.000 1.261 217 I HN 0.377 nan 8.210 nan 0.000 0.448 218 I N 5.705 126.093 120.570 -0.303 0.000 2.612 218 I HA 0.191 4.361 4.170 -0.000 0.000 0.295 218 I C -0.388 175.610 176.117 -0.198 0.000 1.011 218 I CA 0.123 61.193 61.300 -0.383 0.000 1.326 218 I CB 0.457 38.063 38.000 -0.655 0.000 1.427 218 I HN 0.534 nan 8.210 nan 0.000 0.537 219 W N 4.168 125.383 121.300 -0.142 0.000 5.963 219 W HA -0.252 4.408 4.660 -0.000 0.000 0.400 219 W C 1.268 177.700 176.519 -0.144 0.000 1.530 219 W CA 0.354 57.611 57.345 -0.147 0.000 1.004 219 W CB -2.186 27.161 29.460 -0.189 0.000 2.706 219 W HN 0.673 nan 8.180 nan 0.000 1.495 220 A N -0.282 122.566 122.820 0.047 0.000 2.178 220 A HA 0.179 4.499 4.320 -0.000 0.000 0.218 220 A C 2.181 179.765 177.584 -0.000 0.000 1.157 220 A CA 1.845 53.882 52.037 -0.000 0.000 0.689 220 A CB -0.431 18.552 19.000 -0.028 0.000 0.787 220 A HN 0.620 nan 8.150 nan 0.000 0.465 221 G N -1.138 107.661 108.800 -0.002 0.000 3.088 221 G HA2 0.379 4.339 3.960 -0.000 0.000 0.217 221 G HA3 0.379 4.339 3.960 -0.000 0.000 0.217 221 G C 0.433 175.304 174.900 -0.049 0.000 1.159 221 G CA -0.367 44.717 45.100 -0.026 0.000 0.760 221 G HN 0.378 nan 8.290 nan 0.000 0.550 222 L N 1.296 122.489 121.223 -0.050 0.000 2.417 222 L HA 0.262 4.602 4.340 -0.000 0.000 0.268 222 L C -1.908 174.928 176.870 -0.056 0.000 1.158 222 L CA -1.785 53.007 54.840 -0.080 0.000 0.819 222 L CB 0.958 42.964 42.059 -0.088 0.000 1.112 222 L HN -0.079 nan 8.230 nan 0.000 0.458 223 P HA -0.009 nan 4.420 nan 0.000 0.267 223 P C -0.156 177.121 177.300 -0.038 0.000 1.200 223 P CA -0.159 62.913 63.100 -0.047 0.000 0.772 223 P CB 0.541 32.211 31.700 -0.051 0.000 0.855 224 D N 1.352 121.734 120.400 -0.029 0.000 2.116 224 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 224 D C 1.464 177.749 176.300 -0.025 0.000 0.998 224 D CA 1.658 55.643 54.000 -0.025 0.000 0.836 224 D CB -0.517 40.271 40.800 -0.020 0.000 0.951 224 D HN 0.568 nan 8.370 nan 0.000 0.449 225 D N 0.636 121.021 120.400 -0.025 0.000 2.149 225 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 225 D C 2.122 178.406 176.300 -0.026 0.000 0.990 225 D CA 0.780 54.766 54.000 -0.023 0.000 0.839 225 D CB -0.655 40.132 40.800 -0.022 0.000 0.948 225 D HN 0.163 nan 8.370 nan 0.000 0.460 226 V N 1.032 120.923 119.914 -0.038 0.000 2.358 226 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 226 V C 2.827 178.898 176.094 -0.038 0.000 1.047 226 V CA 1.757 64.028 62.300 -0.049 0.000 1.035 226 V CB -0.690 31.083 31.823 -0.083 0.000 0.658 226 V HN 0.196 nan 8.190 nan 0.000 0.452 227 Q N -0.134 119.650 119.800 -0.027 0.000 2.050 227 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 227 Q C 2.459 178.449 176.000 -0.016 0.000 0.980 227 Q CA 1.820 57.618 55.803 -0.009 0.000 0.840 227 Q CB -0.413 28.318 28.738 -0.011 0.000 0.898 227 Q HN 0.668 nan 8.270 nan 0.000 0.424 228 A N 1.086 123.894 122.820 -0.019 0.000 1.902 228 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 228 A C 2.251 179.829 177.584 -0.010 0.000 1.181 228 A CA 1.921 53.947 52.037 -0.018 0.000 0.623 228 A CB -0.501 18.489 19.000 -0.017 0.000 0.818 228 A HN 0.461 nan 8.150 nan 0.000 0.443 229 S N -0.898 114.800 115.700 -0.005 0.000 2.458 229 S HA 0.152 4.622 4.470 -0.000 0.000 0.223 229 S C 1.693 176.311 174.600 0.029 0.000 1.019 229 S CA 0.931 59.136 58.200 0.009 0.000 0.937 229 S CB -0.331 62.874 63.200 0.009 0.000 0.788 229 S HN 0.409 nan 8.310 nan 0.000 0.511 230 L N 0.272 121.506 121.223 0.018 0.000 2.408 230 L HA 0.282 4.622 4.340 -0.000 0.000 0.215 230 L C 2.444 179.325 176.870 0.018 0.000 1.081 230 L CA 0.456 55.319 54.840 0.038 0.000 0.840 230 L CB -0.213 41.815 42.059 -0.052 0.000 1.002 230 L HN 0.208 nan 8.230 nan 0.000 0.468 231 K N 0.349 120.742 120.400 -0.012 0.000 2.283 231 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 231 K C 1.754 178.337 176.600 -0.027 0.000 1.048 231 K CA 1.469 57.725 56.287 -0.051 0.000 0.948 231 K CB 0.037 32.483 32.500 -0.090 0.000 0.742 231 K HN 0.288 nan 8.250 nan 0.000 0.458 232 S N 0.306 116.008 115.700 0.004 0.000 2.597 232 S HA 0.130 4.600 4.470 -0.000 0.000 0.224 232 S C 0.121 174.745 174.600 0.040 0.000 0.955 232 S CA -0.395 57.809 58.200 0.006 0.000 0.933 232 S CB 0.153 63.350 63.200 -0.004 0.000 0.788 232 S HN -0.053 nan 8.310 nan 0.000 0.488 233 K N 2.757 123.216 120.400 0.098 0.000 2.450 233 K HA 0.571 4.891 4.320 -0.000 0.000 0.257 233 K C -3.312 173.409 176.600 0.201 0.000 0.953 233 K CA -2.321 54.043 56.287 0.129 0.000 0.844 233 K CB 1.098 33.688 32.500 0.151 0.000 1.103 233 K HN -0.076 nan 8.250 nan 0.000 0.429 234 P HA 0.126 nan 4.420 nan 0.000 0.268 234 P C -0.170 177.111 177.300 -0.033 0.000 1.204 234 P CA -0.179 62.954 63.100 0.056 0.000 0.768 234 P CB 0.950 32.633 31.700 -0.027 0.000 0.842 235 G N 0.962 109.663 108.800 -0.166 0.000 2.580 235 G HA2 0.356 4.316 3.960 -0.000 0.000 0.278 235 G HA3 0.356 4.316 3.960 -0.000 0.000 0.278 235 G C 0.786 175.472 174.900 -0.357 0.000 1.212 235 G CA -0.532 44.169 45.100 -0.665 0.000 0.939 235 G HN 0.424 nan 8.290 nan 0.000 0.513 236 V N -0.637 119.052 119.914 -0.375 0.000 3.621 236 V HA 0.184 4.304 4.120 -0.000 0.000 0.285 236 V C 2.058 177.997 176.094 -0.257 0.000 1.346 236 V CA 0.359 62.491 62.300 -0.280 0.000 1.104 236 V CB -0.245 31.388 31.823 -0.318 0.000 0.913 236 V HN 0.461 nan 8.190 nan 0.000 0.432 237 L N 1.729 122.854 121.223 -0.163 0.000 2.079 237 L HA 0.078 4.418 4.340 -0.000 0.000 0.210 237 L C -0.173 176.745 176.870 0.081 0.000 1.081 237 L CA 2.419 57.261 54.840 0.003 0.000 0.752 237 L CB -1.502 40.654 42.059 0.161 0.000 0.896 237 L HN 0.292 nan 8.230 nan 0.000 0.433 238 P HA -0.165 nan 4.420 nan 0.000 0.218 238 P C 1.277 178.658 177.300 0.135 0.000 1.146 238 P CA 1.153 64.399 63.100 0.243 0.000 0.813 238 P CB 0.074 31.910 31.700 0.226 0.000 0.778 239 E N -0.793 119.423 120.200 0.026 0.000 2.204 239 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 239 E C 1.696 178.309 176.600 0.020 0.000 0.990 239 E CA 0.775 57.173 56.400 -0.004 0.000 0.821 239 E CB -0.867 28.795 29.700 -0.064 0.000 0.750 239 E HN 0.244 nan 8.360 nan 0.000 0.477 240 L N -0.493 120.751 121.223 0.035 0.000 2.554 240 L HA 0.107 4.447 4.340 -0.000 0.000 0.226 240 L C 1.389 178.318 176.870 0.098 0.000 1.137 240 L CA 0.348 55.224 54.840 0.059 0.000 0.863 240 L CB -0.037 42.066 42.059 0.073 0.000 0.985 240 L HN 0.185 nan 8.230 nan 0.000 0.451 241 M N -1.115 118.572 119.600 0.146 0.000 2.419 241 M HA 0.258 4.738 4.480 -0.000 0.000 0.252 241 M C 1.212 177.641 176.300 0.215 0.000 1.143 241 M CA 0.421 55.849 55.300 0.213 0.000 0.985 241 M CB 0.831 33.635 32.600 0.341 0.000 1.489 241 M HN 0.282 nan 8.290 nan 0.000 0.484 242 G N 0.313 109.183 108.800 0.116 0.000 2.194 242 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.236 242 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.236 242 G C 0.136 175.035 174.900 -0.002 0.000 0.987 242 G CA -0.401 44.736 45.100 0.061 0.000 0.635 242 G HN 0.480 nan 8.290 nan 0.000 0.520 243 c N 0.664 119.263 118.600 -0.002 0.000 2.595 243 c HA 0.739 5.309 4.570 -0.000 0.000 0.384 243 c C 0.737 174.804 174.090 -0.038 0.000 1.289 243 c CA -0.100 56.194 56.329 -0.058 0.000 2.372 243 c CB 1.143 43.638 42.510 -0.025 0.000 2.593 243 c HN 0.521 nan 8.230 nan 0.000 0.639 244 K N 1.016 121.384 120.400 -0.054 0.000 2.340 244 K HA 0.477 4.797 4.320 -0.000 0.000 0.244 244 K C -0.151 176.419 176.600 -0.050 0.000 0.973 244 K CA -0.232 56.028 56.287 -0.045 0.000 0.828 244 K CB 0.955 33.430 32.500 -0.043 0.000 1.226 244 K HN 0.891 nan 8.250 nan 0.000 0.437 245 N N 0.000 118.673 118.700 -0.045 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 245 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667