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 3l2y_1_F DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 2 T N 0.635 115.196 114.554 0.012 0.000 2.867 2 T HA 0.359 4.709 4.350 -0.000 0.000 0.282 2 T C -0.496 174.172 174.700 -0.054 0.000 1.000 2 T CA -0.635 61.469 62.100 0.008 0.000 1.042 2 T CB 1.038 69.972 68.868 0.110 0.000 0.973 2 T HN 0.322 nan 8.240 nan 0.000 0.465 3 D N 3.167 123.524 120.400 -0.071 0.000 2.393 3 D HA 0.108 4.748 4.640 -0.000 0.000 0.232 3 D C 0.670 176.856 176.300 -0.190 0.000 1.192 3 D CA -0.458 53.476 54.000 -0.109 0.000 0.882 3 D CB 0.540 41.303 40.800 -0.061 0.000 1.038 3 D HN 0.252 nan 8.370 nan 0.000 0.499 4 M N 1.469 120.826 119.600 -0.406 0.000 2.628 4 M HA 0.035 4.515 4.480 -0.000 0.000 0.232 4 M C 0.566 176.724 176.300 -0.237 0.000 1.128 4 M CA 0.004 54.932 55.300 -0.620 0.000 1.040 4 M CB -1.028 30.591 32.600 -1.636 0.000 1.608 4 M HN 0.133 nan 8.290 nan 0.000 0.507 5 S N 1.758 117.433 115.700 -0.041 0.000 2.702 5 S HA -0.036 4.434 4.470 -0.000 0.000 0.314 5 S C 1.253 175.931 174.600 0.130 0.000 1.244 5 S CA 0.515 58.803 58.200 0.147 0.000 1.058 5 S CB 0.112 63.355 63.200 0.072 0.000 0.783 5 S HN 0.519 nan 8.310 nan 0.000 0.503 6 R N 0.967 121.589 120.500 0.203 0.000 3.954 6 R HA -0.154 4.186 4.340 -0.000 0.000 0.422 6 R C -0.955 175.367 176.300 0.036 0.000 1.091 6 R CA 1.680 57.833 56.100 0.089 0.000 1.168 6 R CB -2.021 28.297 30.300 0.029 0.000 1.752 6 R HN 0.710 nan 8.270 nan 0.000 0.547 7 K N -0.808 119.664 120.400 0.121 0.000 2.350 7 K HA 0.876 5.196 4.320 -0.000 0.000 0.241 7 K C -0.885 175.795 176.600 0.135 0.000 0.994 7 K CA -0.503 55.798 56.287 0.023 0.000 0.839 7 K CB 2.137 34.592 32.500 -0.075 0.000 1.244 7 K HN 0.163 nan 8.250 nan 0.000 0.443 8 A N 0.967 123.776 122.820 -0.019 0.000 2.556 8 A HA 0.711 5.031 4.320 -0.000 0.000 0.294 8 A C -1.618 175.937 177.584 -0.049 0.000 1.091 8 A CA -0.705 51.370 52.037 0.064 0.000 0.704 8 A CB 0.599 19.598 19.000 -0.002 0.000 1.300 8 A HN 0.475 nan 8.150 nan 0.000 0.406 9 F N 0.565 120.680 119.950 0.275 0.000 2.396 9 F HA 0.526 5.053 4.527 -0.000 0.000 0.343 9 F C 0.327 176.140 175.800 0.022 0.000 1.104 9 F CA -0.411 57.627 58.000 0.064 0.000 1.161 9 F CB 1.739 40.779 39.000 0.067 0.000 1.146 9 F HN 0.217 nan 8.300 nan 0.000 0.522 10 V N 4.323 124.261 119.914 0.040 0.000 2.487 10 V HA 0.361 4.481 4.120 -0.000 0.000 0.298 10 V C -0.810 175.198 176.094 -0.143 0.000 1.028 10 V CA -0.899 61.443 62.300 0.069 0.000 0.860 10 V CB 1.367 33.272 31.823 0.138 0.000 0.991 10 V HN 0.476 nan 8.190 nan 0.000 0.427 11 F N 5.673 125.733 119.950 0.183 0.000 2.363 11 F HA 0.414 4.941 4.527 -0.000 0.000 0.366 11 F C -1.732 174.133 175.800 0.109 0.000 1.083 11 F CA -1.995 56.081 58.000 0.128 0.000 1.176 11 F CB 1.435 40.480 39.000 0.076 0.000 1.432 11 F HN 0.371 nan 8.300 nan 0.000 0.482 12 P HA -0.101 nan 4.420 nan 0.000 0.219 12 P C -0.492 176.880 177.300 0.120 0.000 1.150 12 P CA 1.277 64.472 63.100 0.159 0.000 0.814 12 P CB 0.208 32.003 31.700 0.159 0.000 0.787 13 K N -1.228 119.256 120.400 0.140 0.000 2.512 13 K HA 0.403 4.723 4.320 -0.000 0.000 0.263 13 K C -0.748 175.910 176.600 0.096 0.000 0.966 13 K CA -1.084 55.260 56.287 0.095 0.000 0.851 13 K CB 1.544 34.090 32.500 0.077 0.000 1.395 13 K HN -0.280 nan 8.250 nan 0.000 0.440 14 E N 1.467 121.706 120.200 0.065 0.000 2.480 14 E HA 0.027 4.377 4.350 -0.000 0.000 0.258 14 E C -0.829 175.813 176.600 0.069 0.000 0.984 14 E CA 0.286 56.720 56.400 0.057 0.000 0.930 14 E CB 0.468 30.195 29.700 0.045 0.000 0.936 14 E HN 0.661 nan 8.360 nan 0.000 0.466 15 S N 2.712 118.455 115.700 0.072 0.000 2.688 15 S HA 0.263 4.733 4.470 -0.000 0.000 0.275 15 S C -0.318 174.333 174.600 0.084 0.000 1.175 15 S CA -0.741 57.508 58.200 0.083 0.000 0.818 15 S CB 1.589 64.848 63.200 0.098 0.000 1.157 15 S HN 0.509 nan 8.310 nan 0.000 0.482 16 D N -0.989 119.477 120.400 0.110 0.000 2.474 16 D HA 0.331 4.971 4.640 -0.000 0.000 0.213 16 D C 0.799 177.236 176.300 0.229 0.000 1.120 16 D CA 0.553 54.644 54.000 0.151 0.000 0.836 16 D CB 0.701 41.581 40.800 0.134 0.000 1.019 16 D HN 0.595 nan 8.370 nan 0.000 0.507 17 T N -1.756 112.912 114.554 0.191 0.000 3.046 17 T HA 0.202 4.552 4.350 -0.000 0.000 0.270 17 T C 0.299 175.135 174.700 0.227 0.000 0.920 17 T CA -0.233 62.017 62.100 0.249 0.000 0.874 17 T CB 0.749 69.711 68.868 0.157 0.000 1.214 17 T HN -0.163 nan 8.240 nan 0.000 0.536 18 S N 2.642 118.438 115.700 0.159 0.000 2.480 18 S HA 0.719 5.189 4.470 -0.000 0.000 0.286 18 S C -0.909 173.833 174.600 0.237 0.000 1.180 18 S CA -0.743 57.534 58.200 0.128 0.000 1.075 18 S CB 0.364 63.664 63.200 0.167 0.000 0.996 18 S HN 0.576 nan 8.310 nan 0.000 0.487 19 Y N -0.771 119.561 120.300 0.054 0.000 2.774 19 Y HA 0.683 5.233 4.550 -0.000 0.000 0.346 19 Y C -1.940 173.955 175.900 -0.008 0.000 1.222 19 Y CA -1.416 56.703 58.100 0.032 0.000 1.088 19 Y CB 0.467 38.736 38.460 -0.318 0.000 1.354 19 Y HN 0.293 nan 8.280 nan 0.000 0.455 20 V N 1.695 121.689 119.914 0.134 0.000 2.604 20 V HA 0.637 4.757 4.120 -0.000 0.000 0.305 20 V C -0.617 175.549 176.094 0.120 0.000 1.043 20 V CA -0.659 61.593 62.300 -0.081 0.000 0.888 20 V CB 1.743 33.301 31.823 -0.442 0.000 0.995 20 V HN 0.816 nan 8.190 nan 0.000 0.429 21 S N 4.268 120.039 115.700 0.118 0.000 2.433 21 S HA 0.698 5.168 4.470 -0.000 0.000 0.310 21 S C -0.870 173.800 174.600 0.116 0.000 1.097 21 S CA -0.495 57.783 58.200 0.129 0.000 1.103 21 S CB 0.528 63.823 63.200 0.158 0.000 0.992 21 S HN 0.437 nan 8.310 nan 0.000 0.469 22 L N 5.411 126.691 121.223 0.096 0.000 2.307 22 L HA 0.563 4.903 4.340 -0.000 0.000 0.282 22 L C 0.002 176.929 176.870 0.094 0.000 1.051 22 L CA -0.120 54.810 54.840 0.151 0.000 0.804 22 L CB 1.289 43.468 42.059 0.199 0.000 1.197 22 L HN 0.536 nan 8.230 nan 0.000 0.431 23 K N 3.225 123.693 120.400 0.114 0.000 2.265 23 K HA 0.716 5.036 4.320 -0.000 0.000 0.267 23 K C -0.695 175.960 176.600 0.091 0.000 0.994 23 K CA -0.396 55.936 56.287 0.075 0.000 0.860 23 K CB 1.859 34.395 32.500 0.059 0.000 1.099 23 K HN 0.597 nan 8.250 nan 0.000 0.448 24 A N 4.048 126.918 122.820 0.083 0.000 2.288 24 A HA 0.518 4.838 4.320 -0.000 0.000 0.320 24 A C -1.943 175.696 177.584 0.091 0.000 1.217 24 A CA -1.363 50.737 52.037 0.105 0.000 0.840 24 A CB 0.549 19.633 19.000 0.140 0.000 1.179 24 A HN 0.371 nan 8.150 nan 0.000 0.504 25 P HA 0.100 nan 4.420 nan 0.000 0.259 25 P C -0.168 177.185 177.300 0.087 0.000 1.480 25 P CA -0.221 62.925 63.100 0.077 0.000 0.842 25 P CB -0.255 31.486 31.700 0.069 0.000 1.513 26 L N 0.268 121.554 121.223 0.104 0.000 2.456 26 L HA 0.127 4.467 4.340 -0.000 0.000 0.272 26 L C 1.503 178.436 176.870 0.106 0.000 1.189 26 L CA 1.047 55.960 54.840 0.122 0.000 0.846 26 L CB 0.274 42.428 42.059 0.158 0.000 1.111 26 L HN -0.038 nan 8.230 nan 0.000 0.475 27 T N 2.541 117.159 114.554 0.106 0.000 3.238 27 T HA 0.179 4.529 4.350 -0.000 0.000 0.242 27 T C 0.514 175.273 174.700 0.098 0.000 0.980 27 T CA -0.123 62.031 62.100 0.090 0.000 1.235 27 T CB 0.167 69.080 68.868 0.075 0.000 1.069 27 T HN 0.381 nan 8.240 nan 0.000 0.407 28 K N 2.983 123.448 120.400 0.108 0.000 2.448 28 K HA 0.266 4.586 4.320 -0.000 0.000 0.278 28 K C -2.490 174.191 176.600 0.135 0.000 1.009 28 K CA -1.508 54.846 56.287 0.112 0.000 0.995 28 K CB 0.623 33.194 32.500 0.118 0.000 0.917 28 K HN 0.347 nan 8.250 nan 0.000 0.481 29 P HA 0.031 nan 4.420 nan 0.000 0.269 29 P C -0.484 176.930 177.300 0.190 0.000 1.215 29 P CA -0.411 62.776 63.100 0.145 0.000 0.780 29 P CB 0.404 32.166 31.700 0.104 0.000 0.898 30 L N 3.210 124.581 121.223 0.246 0.000 2.276 30 L HA 0.234 4.574 4.340 -0.000 0.000 0.286 30 L C 1.375 178.504 176.870 0.431 0.000 1.061 30 L CA 0.611 55.654 54.840 0.338 0.000 0.807 30 L CB 0.407 42.695 42.059 0.383 0.000 1.177 30 L HN 0.338 nan 8.230 nan 0.000 0.429 31 K N 2.336 122.949 120.400 0.356 0.000 2.374 31 K HA 0.603 4.922 4.320 -0.000 0.000 0.202 31 K C -0.355 176.300 176.600 0.092 0.000 1.040 31 K CA 0.035 56.483 56.287 0.268 0.000 1.085 31 K CB 0.900 33.478 32.500 0.131 0.000 0.873 31 K HN 0.668 nan 8.250 nan 0.000 0.539 32 A N 1.156 124.157 122.820 0.302 0.000 2.590 32 A HA 0.592 4.912 4.320 -0.000 0.000 0.294 32 A C -1.698 176.154 177.584 0.447 0.000 1.046 32 A CA -0.915 51.226 52.037 0.173 0.000 0.684 32 A CB 0.714 19.733 19.000 0.032 0.000 1.279 32 A HN 0.184 nan 8.150 nan 0.000 0.415 33 F N -1.395 118.741 119.950 0.310 0.000 2.713 33 F HA 0.883 5.410 4.527 -0.000 0.000 0.311 33 F C -0.725 175.143 175.800 0.113 0.000 1.141 33 F CA -0.647 57.481 58.000 0.213 0.000 0.939 33 F CB 1.274 40.411 39.000 0.228 0.000 1.325 33 F HN 0.506 nan 8.300 nan 0.000 0.453 34 T N 1.863 116.614 114.554 0.328 0.000 2.886 34 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 34 T C -1.461 173.436 174.700 0.327 0.000 1.012 34 T CA -0.689 61.495 62.100 0.140 0.000 0.982 34 T CB 1.930 70.638 68.868 -0.267 0.000 1.018 34 T HN 0.637 nan 8.240 nan 0.000 0.451 35 V N 2.163 122.166 119.914 0.148 0.000 2.531 35 V HA 0.536 4.656 4.120 -0.000 0.000 0.301 35 V C -0.418 175.579 176.094 -0.161 0.000 1.034 35 V CA -0.693 61.586 62.300 -0.035 0.000 0.865 35 V CB 1.581 33.204 31.823 -0.333 0.000 0.995 35 V HN 1.072 nan 8.190 nan 0.000 0.424 36 c N 6.068 124.617 118.600 -0.085 0.000 2.561 36 c HA 0.984 5.554 4.570 -0.000 0.000 0.319 36 c C -0.484 173.454 174.090 -0.254 0.000 1.198 36 c CA -0.706 55.485 56.329 -0.230 0.000 1.665 36 c CB 0.990 43.455 42.510 -0.074 0.000 2.258 36 c HN 0.893 nan 8.230 nan 0.000 0.493 37 L N 0.301 121.259 121.223 -0.441 0.000 2.866 37 L HA 0.601 4.941 4.340 -0.000 0.000 0.262 37 L C -1.173 175.448 176.870 -0.416 0.000 0.986 37 L CA -0.537 54.121 54.840 -0.303 0.000 0.925 37 L CB 0.865 42.851 42.059 -0.121 0.000 1.484 37 L HN 0.689 nan 8.230 nan 0.000 0.414 38 H N 0.429 119.295 119.070 -0.340 0.000 2.472 38 H HA 0.876 5.432 4.556 -0.000 0.000 0.338 38 H C -1.187 173.911 175.328 -0.383 0.000 1.133 38 H CA 0.196 55.868 56.048 -0.627 0.000 1.216 38 H CB 1.744 30.629 29.762 -1.461 0.000 1.497 38 H HN 0.710 nan 8.280 nan 0.000 0.500 39 F N 1.059 120.841 119.950 -0.279 0.000 2.711 39 F HA 0.530 5.057 4.527 -0.000 0.000 0.313 39 F C -2.366 173.556 175.800 0.203 0.000 1.141 39 F CA -1.140 56.876 58.000 0.027 0.000 0.941 39 F CB 1.487 40.565 39.000 0.131 0.000 1.349 39 F HN 0.426 nan 8.300 nan 0.000 0.464 40 Y N 1.351 121.803 120.300 0.255 0.000 2.287 40 Y HA 0.591 5.141 4.550 -0.000 0.000 0.321 40 Y C -1.289 174.705 175.900 0.157 0.000 1.173 40 Y CA -0.919 57.257 58.100 0.127 0.000 1.124 40 Y CB 1.320 39.968 38.460 0.313 0.000 1.201 40 Y HN 1.110 nan 8.280 nan 0.000 0.421 41 T N 3.743 118.380 114.554 0.139 0.000 2.853 41 T HA 0.422 4.772 4.350 -0.000 0.000 0.311 41 T C -0.363 174.235 174.700 -0.170 0.000 1.307 41 T CA -0.432 61.584 62.100 -0.142 0.000 1.019 41 T CB 1.589 70.285 68.868 -0.287 0.000 1.264 41 T HN 0.678 nan 8.240 nan 0.000 0.497 42 E N 1.799 121.875 120.200 -0.207 0.000 2.501 42 E HA 0.145 4.495 4.350 -0.000 0.000 0.200 42 E C 0.995 177.520 176.600 -0.125 0.000 1.016 42 E CA -0.110 56.209 56.400 -0.135 0.000 0.921 42 E CB 0.310 29.944 29.700 -0.110 0.000 1.034 42 E HN 0.300 nan 8.360 nan 0.000 0.468 43 L N 0.558 121.655 121.223 -0.211 0.000 2.376 43 L HA -0.060 4.280 4.340 -0.000 0.000 0.219 43 L C 2.035 178.915 176.870 0.016 0.000 1.133 43 L CA 1.320 56.083 54.840 -0.129 0.000 0.816 43 L CB -0.475 41.428 42.059 -0.260 0.000 0.933 43 L HN 0.015 nan 8.230 nan 0.000 0.449 44 S N -0.574 115.089 115.700 -0.060 0.000 2.400 44 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 44 S C 2.119 176.805 174.600 0.143 0.000 1.025 44 S CA 1.413 59.560 58.200 -0.088 0.000 0.993 44 S CB -0.378 62.518 63.200 -0.507 0.000 0.808 44 S HN 0.694 nan 8.310 nan 0.000 0.478 45 S N 1.341 117.087 115.700 0.077 0.000 2.428 45 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 45 S C 1.903 176.570 174.600 0.112 0.000 1.014 45 S CA 1.316 59.575 58.200 0.099 0.000 0.957 45 S CB -0.672 62.561 63.200 0.055 0.000 0.784 45 S HN 0.713 nan 8.310 nan 0.000 0.499 46 T N -0.500 114.119 114.554 0.108 0.000 3.018 46 T HA 0.371 4.721 4.350 -0.000 0.000 0.246 46 T C 0.520 175.295 174.700 0.125 0.000 1.026 46 T CA -0.054 62.103 62.100 0.096 0.000 1.081 46 T CB -0.042 68.864 68.868 0.063 0.000 0.970 46 T HN 0.765 nan 8.240 nan 0.000 0.475 47 R N -0.734 119.872 120.500 0.176 0.000 2.764 47 R HA 0.648 4.988 4.340 -0.000 0.000 0.276 47 R C -0.329 176.149 176.300 0.296 0.000 1.021 47 R CA -0.886 55.332 56.100 0.197 0.000 0.870 47 R CB 0.276 30.667 30.300 0.151 0.000 1.293 47 R HN 0.089 nan 8.270 nan 0.000 0.469 48 G N -0.388 108.554 108.800 0.236 0.000 2.528 48 G HA2 0.587 4.547 3.960 -0.000 0.000 0.289 48 G HA3 0.587 4.547 3.960 -0.000 0.000 0.289 48 G C -1.300 173.622 174.900 0.036 0.000 1.192 48 G CA -0.485 44.690 45.100 0.125 0.000 0.921 48 G HN 0.705 nan 8.290 nan 0.000 0.512 49 Y N -2.068 117.886 120.300 -0.577 0.000 2.641 49 Y HA 0.667 5.217 4.550 -0.000 0.000 0.333 49 Y C -0.358 174.992 175.900 -0.917 0.000 1.174 49 Y CA -1.450 56.334 58.100 -0.527 0.000 1.057 49 Y CB 1.061 39.370 38.460 -0.252 0.000 1.322 49 Y HN 0.629 nan 8.280 nan 0.000 0.457 50 S N 1.612 117.202 115.700 -0.183 0.000 2.499 50 S HA 0.496 4.966 4.470 -0.000 0.000 0.279 50 S C 0.162 174.773 174.600 0.019 0.000 1.219 50 S CA -0.516 57.697 58.200 0.022 0.000 1.062 50 S CB 0.240 63.573 63.200 0.223 0.000 0.978 50 S HN 0.736 nan 8.310 nan 0.000 0.489 51 I N 3.312 123.903 120.570 0.036 0.000 2.628 51 I HA 0.325 4.494 4.170 -0.000 0.000 0.255 51 I C -0.007 176.212 176.117 0.171 0.000 1.119 51 I CA 0.352 61.650 61.300 -0.003 0.000 1.448 51 I CB 0.219 38.133 38.000 -0.142 0.000 1.133 51 I HN 0.639 nan 8.210 nan 0.000 0.438 52 F N 0.563 120.553 119.950 0.066 0.000 2.787 52 F HA 0.438 4.965 4.527 -0.000 0.000 0.340 52 F C -0.593 175.277 175.800 0.117 0.000 1.232 52 F CA -0.606 57.452 58.000 0.096 0.000 1.051 52 F CB 1.498 40.568 39.000 0.117 0.000 1.330 52 F HN -0.361 nan 8.300 nan 0.000 0.522 53 S N 5.982 121.520 115.700 -0.271 0.000 2.474 53 S HA 0.466 4.936 4.470 -0.000 0.000 0.321 53 S C -1.805 172.625 174.600 -0.284 0.000 1.080 53 S CA -0.291 57.812 58.200 -0.162 0.000 1.106 53 S CB 0.502 63.648 63.200 -0.090 0.000 0.984 53 S HN 0.595 nan 8.310 nan 0.000 0.464 54 Y N 4.484 124.627 120.300 -0.261 0.000 2.376 54 Y HA 0.655 5.205 4.550 -0.000 0.000 0.326 54 Y C -0.350 175.477 175.900 -0.121 0.000 0.970 54 Y CA -0.574 57.392 58.100 -0.223 0.000 1.248 54 Y CB 0.766 39.160 38.460 -0.109 0.000 1.117 54 Y HN 0.788 nan 8.280 nan 0.000 0.476 55 A N 3.975 126.678 122.820 -0.195 0.000 2.337 55 A HA 0.856 5.176 4.320 -0.000 0.000 0.331 55 A C -0.534 177.057 177.584 0.011 0.000 1.137 55 A CA -0.573 51.425 52.037 -0.065 0.000 0.807 55 A CB 1.350 20.288 19.000 -0.104 0.000 1.250 55 A HN 0.623 nan 8.150 nan 0.000 0.468 56 T N 0.658 115.332 114.554 0.200 0.000 2.942 56 T HA 0.308 4.658 4.350 -0.000 0.000 0.289 56 T C 1.030 175.921 174.700 0.317 0.000 1.044 56 T CA -0.739 61.539 62.100 0.297 0.000 1.023 56 T CB 1.367 70.347 68.868 0.186 0.000 1.123 56 T HN 0.609 nan 8.240 nan 0.000 0.512 57 K N 1.162 121.589 120.400 0.046 0.000 2.152 57 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 57 K C 1.896 178.487 176.600 -0.015 0.000 1.048 57 K CA 1.354 57.557 56.287 -0.141 0.000 0.933 57 K CB 0.025 32.316 32.500 -0.347 0.000 0.721 57 K HN 0.421 nan 8.250 nan 0.000 0.447 58 R N 0.193 120.704 120.500 0.018 0.000 2.140 58 R HA 0.012 4.352 4.340 -0.000 0.000 0.213 58 R C 0.688 177.019 176.300 0.052 0.000 1.059 58 R CA 0.369 56.486 56.100 0.029 0.000 1.000 58 R CB 0.224 30.544 30.300 0.033 0.000 0.910 58 R HN 0.013 nan 8.270 nan 0.000 0.455 59 Q N 0.765 120.614 119.800 0.081 0.000 2.275 59 Q HA 0.041 4.381 4.340 -0.000 0.000 0.266 59 Q C -0.535 175.506 176.000 0.067 0.000 1.002 59 Q CA -0.431 55.412 55.803 0.068 0.000 0.761 59 Q CB 1.572 30.363 28.738 0.088 0.000 1.255 59 Q HN 0.094 nan 8.270 nan 0.000 0.446 60 D N 2.211 122.629 120.400 0.030 0.000 2.224 60 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 60 D C -0.391 175.909 176.300 -0.000 0.000 0.965 60 D CA 0.617 54.625 54.000 0.013 0.000 0.852 60 D CB 0.251 41.044 40.800 -0.011 0.000 0.947 60 D HN 0.381 nan 8.370 nan 0.000 0.494 61 N N 0.600 119.291 118.700 -0.016 0.000 2.806 61 N HA 0.083 4.823 4.740 -0.000 0.000 0.315 61 N C 0.611 176.091 175.510 -0.051 0.000 1.738 61 N CA -0.190 52.835 53.050 -0.042 0.000 0.993 61 N CB 1.208 39.639 38.487 -0.094 0.000 1.324 61 N HN 0.140 nan 8.380 nan 0.000 0.493 62 E N 0.773 120.995 120.200 0.037 0.000 2.047 62 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 62 E C -0.217 176.314 176.600 -0.114 0.000 0.987 62 E CA 1.242 57.669 56.400 0.046 0.000 0.799 62 E CB 0.296 30.158 29.700 0.271 0.000 0.752 62 E HN 0.383 nan 8.360 nan 0.000 0.449 63 I N 0.983 121.516 120.570 -0.060 0.000 2.478 63 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 63 I C -1.422 174.724 176.117 0.048 0.000 1.042 63 I CA -1.056 60.139 61.300 -0.176 0.000 1.067 63 I CB 2.070 39.821 38.000 -0.416 0.000 1.233 63 I HN -0.011 nan 8.210 nan 0.000 0.431 64 L N 8.336 129.558 121.223 -0.001 0.000 2.441 64 L HA 0.603 4.943 4.340 -0.000 0.000 0.270 64 L C -1.192 175.844 176.870 0.278 0.000 0.973 64 L CA -0.070 54.858 54.840 0.148 0.000 0.842 64 L CB 1.466 43.554 42.059 0.049 0.000 1.239 64 L HN 0.417 nan 8.230 nan 0.000 0.406 65 I N 5.337 126.173 120.570 0.444 0.000 2.315 65 I HA 0.429 4.599 4.170 -0.000 0.000 0.291 65 I C -0.947 175.431 176.117 0.435 0.000 1.006 65 I CA -0.319 61.290 61.300 0.516 0.000 1.265 65 I CB 1.136 39.421 38.000 0.475 0.000 1.387 65 I HN 0.563 nan 8.210 nan 0.000 0.475 66 F N 6.763 126.845 119.950 0.221 0.000 2.619 66 F HA 0.421 4.947 4.527 -0.000 0.000 0.308 66 F C -1.597 174.209 175.800 0.011 0.000 1.097 66 F CA -0.753 57.286 58.000 0.064 0.000 0.953 66 F CB 2.219 41.228 39.000 0.015 0.000 1.287 66 F HN 0.452 nan 8.300 nan 0.000 0.446 67 W N 6.383 127.116 121.300 -0.946 0.000 2.329 67 W HA 0.542 5.202 4.660 -0.000 0.000 0.312 67 W C -1.241 174.872 176.519 -0.677 0.000 1.054 67 W CA -0.705 56.129 57.345 -0.851 0.000 1.245 67 W CB 1.682 30.273 29.460 -1.449 0.000 1.255 67 W HN 0.674 nan 8.180 nan 0.000 0.436 68 S N 5.325 120.604 115.700 -0.702 0.000 2.451 68 S HA 0.314 4.784 4.470 -0.000 0.000 0.301 68 S C -0.317 173.993 174.600 -0.483 0.000 1.116 68 S CA -0.805 57.234 58.200 -0.268 0.000 1.093 68 S CB 2.153 65.343 63.200 -0.016 0.000 1.017 68 S HN 0.555 nan 8.310 nan 0.000 0.482 69 K N 1.524 121.861 120.400 -0.104 0.000 2.489 69 K HA -0.039 4.281 4.320 -0.000 0.000 0.278 69 K C -0.420 176.155 176.600 -0.043 0.000 1.000 69 K CA 0.645 56.957 56.287 0.043 0.000 1.012 69 K CB -0.033 32.544 32.500 0.128 0.000 0.903 69 K HN 0.779 nan 8.250 nan 0.000 0.485 70 D N 1.928 122.351 120.400 0.037 0.000 3.059 70 D HA -0.235 4.405 4.640 -0.000 0.000 0.220 70 D C 0.509 176.749 176.300 -0.099 0.000 1.169 70 D CA 1.474 55.480 54.000 0.010 0.000 0.902 70 D CB -0.915 39.898 40.800 0.022 0.000 1.116 70 D HN 0.564 nan 8.370 nan 0.000 0.417 71 I N -1.758 118.648 120.570 -0.272 0.000 3.623 71 I HA 0.437 4.607 4.170 -0.000 0.000 0.253 71 I C 1.545 177.370 176.117 -0.487 0.000 1.144 71 I CA 0.583 61.694 61.300 -0.316 0.000 1.461 71 I CB 0.531 38.353 38.000 -0.296 0.000 1.575 71 I HN 0.217 nan 8.210 nan 0.000 0.445 72 G N -0.205 107.997 108.800 -0.996 0.000 2.334 72 G HA2 0.040 4.000 3.960 -0.000 0.000 0.249 72 G HA3 0.040 4.000 3.960 -0.000 0.000 0.249 72 G C -1.727 172.435 174.900 -1.229 0.000 1.327 72 G CA -0.861 43.456 45.100 -1.306 0.000 0.979 72 G HN -0.024 nan 8.290 nan 0.000 0.471 73 Y N 1.174 121.234 120.300 -0.399 0.000 2.359 73 Y HA 0.524 5.074 4.550 -0.000 0.000 0.330 73 Y C 1.128 176.942 175.900 -0.143 0.000 1.143 73 Y CA 0.615 58.614 58.100 -0.169 0.000 1.318 73 Y CB 1.615 39.949 38.460 -0.211 0.000 1.234 73 Y HN 0.622 nan 8.280 nan 0.000 0.522 74 S N 4.811 120.600 115.700 0.148 0.000 2.478 74 S HA 0.580 5.049 4.470 -0.000 0.000 0.312 74 S C -1.361 173.438 174.600 0.331 0.000 1.094 74 S CA -0.620 57.672 58.200 0.153 0.000 1.081 74 S CB 0.325 63.584 63.200 0.098 0.000 1.007 74 S HN 0.458 nan 8.310 nan 0.000 0.475 75 F N 3.706 123.741 119.950 0.142 0.000 2.467 75 F HA 0.646 5.173 4.527 -0.000 0.000 0.336 75 F C -0.426 175.442 175.800 0.113 0.000 1.123 75 F CA -0.256 57.881 58.000 0.228 0.000 0.964 75 F CB 1.939 41.171 39.000 0.386 0.000 1.136 75 F HN 0.612 nan 8.300 nan 0.000 0.447 76 T N 5.836 120.128 114.554 -0.436 0.000 2.841 76 T HA 0.616 4.966 4.350 -0.000 0.000 0.285 76 T C -1.148 173.181 174.700 -0.619 0.000 0.991 76 T CA -0.601 61.246 62.100 -0.422 0.000 0.966 76 T CB 1.537 70.265 68.868 -0.233 0.000 0.962 76 T HN 0.332 nan 8.240 nan 0.000 0.438 77 V N 2.090 121.654 119.914 -0.583 0.000 2.487 77 V HA 0.672 4.792 4.120 -0.000 0.000 0.298 77 V C 1.028 176.756 176.094 -0.611 0.000 1.028 77 V CA -0.485 61.439 62.300 -0.627 0.000 0.860 77 V CB 1.372 32.697 31.823 -0.830 0.000 0.991 77 V HN 1.205 nan 8.190 nan 0.000 0.427 78 G N 3.420 111.880 108.800 -0.566 0.000 2.341 78 G HA2 0.037 3.997 3.960 -0.000 0.000 0.292 78 G HA3 0.037 3.997 3.960 -0.000 0.000 0.292 78 G C 1.246 175.922 174.900 -0.372 0.000 1.021 78 G CA 1.064 45.803 45.100 -0.600 0.000 0.905 78 G HN 2.337 nan 8.290 nan 0.000 0.508 79 G N -2.245 106.398 108.800 -0.261 0.000 2.253 79 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.251 79 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.251 79 G C 0.576 175.362 174.900 -0.190 0.000 0.998 79 G CA 0.733 45.723 45.100 -0.184 0.000 0.621 79 G HN 1.723 nan 8.290 nan 0.000 0.524 80 S N 0.822 116.380 115.700 -0.237 0.000 2.513 80 S HA 0.534 5.004 4.470 -0.000 0.000 0.276 80 S C -0.066 174.425 174.600 -0.182 0.000 1.254 80 S CA -0.280 57.809 58.200 -0.186 0.000 1.053 80 S CB 1.867 64.963 63.200 -0.173 0.000 0.958 80 S HN 0.507 nan 8.310 nan 0.000 0.491 81 E N 3.224 123.341 120.200 -0.138 0.000 2.183 81 E HA 0.595 4.945 4.350 -0.000 0.000 0.271 81 E C -0.840 175.705 176.600 -0.092 0.000 0.919 81 E CA -0.713 55.616 56.400 -0.119 0.000 0.781 81 E CB 0.831 30.457 29.700 -0.124 0.000 1.140 81 E HN 0.687 nan 8.360 nan 0.000 0.402 82 I N 0.317 120.851 120.570 -0.060 0.000 3.002 82 I HA 0.516 4.686 4.170 -0.000 0.000 0.310 82 I C -1.390 174.620 176.117 -0.179 0.000 1.087 82 I CA -1.321 59.901 61.300 -0.130 0.000 1.017 82 I CB 1.373 39.279 38.000 -0.157 0.000 1.226 82 I HN 0.312 nan 8.210 nan 0.000 0.443 83 L N 3.033 124.067 121.223 -0.315 0.000 2.334 83 L HA 0.527 4.867 4.340 -0.000 0.000 0.273 83 L C -1.071 175.464 176.870 -0.558 0.000 1.013 83 L CA -0.045 54.611 54.840 -0.305 0.000 0.816 83 L CB 1.396 43.321 42.059 -0.224 0.000 1.278 83 L HN 0.434 nan 8.230 nan 0.000 0.431 84 F N 0.909 120.734 119.950 -0.209 0.000 2.443 84 F HA 0.382 4.909 4.527 -0.000 0.000 0.369 84 F C 0.502 176.219 175.800 -0.138 0.000 1.090 84 F CA -0.890 56.985 58.000 -0.208 0.000 1.129 84 F CB 0.888 39.642 39.000 -0.411 0.000 1.367 84 F HN 0.398 nan 8.300 nan 0.000 0.465 85 E N 1.415 121.611 120.200 -0.007 0.000 2.481 85 E HA 0.249 4.599 4.350 -0.000 0.000 0.263 85 E C -0.717 175.907 176.600 0.040 0.000 0.992 85 E CA 0.437 56.812 56.400 -0.040 0.000 0.938 85 E CB 0.682 30.357 29.700 -0.042 0.000 0.933 85 E HN 0.261 nan 8.360 nan 0.000 0.453 86 V N 5.586 125.503 119.914 0.005 0.000 2.498 86 V HA 0.304 4.424 4.120 -0.000 0.000 0.283 86 V C -2.290 173.878 176.094 0.122 0.000 1.015 86 V CA -1.473 60.904 62.300 0.129 0.000 0.867 86 V CB 1.510 33.505 31.823 0.287 0.000 1.025 86 V HN 0.628 nan 8.190 nan 0.000 0.441 87 P HA 0.471 nan 4.420 nan 0.000 0.282 87 P C -0.118 177.248 177.300 0.110 0.000 1.259 87 P CA -0.434 62.719 63.100 0.090 0.000 0.826 87 P CB 0.514 32.247 31.700 0.055 0.000 1.064 88 E N -0.922 119.338 120.200 0.101 0.000 2.230 88 E HA -0.183 4.167 4.350 -0.000 0.000 0.206 88 E C -0.846 175.817 176.600 0.105 0.000 1.309 88 E CA -0.098 56.355 56.400 0.089 0.000 0.697 88 E CB -2.053 27.687 29.700 0.066 0.000 1.146 88 E HN 0.115 nan 8.360 nan 0.000 0.363 89 V N 1.314 121.306 119.914 0.131 0.000 2.843 89 V HA 0.275 4.395 4.120 -0.000 0.000 0.305 89 V C 0.584 176.713 176.094 0.059 0.000 1.065 89 V CA 1.130 63.495 62.300 0.108 0.000 1.116 89 V CB 1.586 33.457 31.823 0.080 0.000 0.968 89 V HN 0.595 nan 8.190 nan 0.000 0.487 90 T N 4.320 118.900 114.554 0.042 0.000 2.918 90 T HA 0.376 4.726 4.350 -0.000 0.000 0.286 90 T C -0.587 174.127 174.700 0.023 0.000 1.026 90 T CA -0.255 61.864 62.100 0.032 0.000 1.031 90 T CB 1.533 70.419 68.868 0.030 0.000 1.046 90 T HN 0.867 nan 8.240 nan 0.000 0.479 91 V N 4.251 124.190 119.914 0.043 0.000 2.313 91 V HA 0.726 4.845 4.120 -0.000 0.000 0.252 91 V C -0.124 176.024 176.094 0.090 0.000 1.112 91 V CA 0.539 62.894 62.300 0.092 0.000 0.984 91 V CB -1.150 30.733 31.823 0.101 0.000 1.157 91 V HN 1.094 nan 8.190 nan 0.000 0.493 92 A N 6.755 129.585 122.820 0.017 0.000 2.586 92 A HA 0.838 5.158 4.320 -0.000 0.000 0.291 92 A C -3.221 174.062 177.584 -0.501 0.000 1.062 92 A CA -1.301 50.578 52.037 -0.263 0.000 0.666 92 A CB 1.388 20.296 19.000 -0.154 0.000 1.281 92 A HN 0.544 nan 8.150 nan 0.000 0.421 93 P HA 0.349 nan 4.420 nan 0.000 0.267 93 P C -0.754 176.351 177.300 -0.324 0.000 1.200 93 P CA 0.089 62.871 63.100 -0.530 0.000 0.772 93 P CB 0.588 32.148 31.700 -0.233 0.000 0.855 94 V N 3.143 122.778 119.914 -0.465 0.000 2.680 94 V HA 0.308 4.428 4.120 -0.000 0.000 0.309 94 V C -0.144 175.720 176.094 -0.384 0.000 1.052 94 V CA -0.524 61.530 62.300 -0.411 0.000 0.908 94 V CB 1.695 33.169 31.823 -0.582 0.000 1.001 94 V HN 0.621 nan 8.190 nan 0.000 0.431 95 H N 5.601 124.440 119.070 -0.383 0.000 2.466 95 H HA 0.675 5.231 4.556 -0.000 0.000 0.338 95 H C -1.078 174.028 175.328 -0.371 0.000 1.091 95 H CA -0.505 55.199 56.048 -0.573 0.000 1.207 95 H CB 1.849 31.217 29.762 -0.657 0.000 1.466 95 H HN 0.757 nan 8.280 nan 0.000 0.493 96 I N 2.113 122.173 120.570 -0.851 0.000 2.689 96 I HA 0.464 4.634 4.170 -0.000 0.000 0.299 96 I C -1.202 174.414 176.117 -0.835 0.000 1.059 96 I CA -0.778 60.087 61.300 -0.725 0.000 1.055 96 I CB 1.968 39.595 38.000 -0.621 0.000 1.243 96 I HN 0.388 nan 8.210 nan 0.000 0.425 97 c N 3.163 121.359 118.600 -0.672 0.000 2.455 97 c HA 0.838 5.408 4.570 -0.000 0.000 0.320 97 c C 0.154 173.871 174.090 -0.622 0.000 1.226 97 c CA -0.091 55.896 56.329 -0.570 0.000 1.569 97 c CB 1.765 43.951 42.510 -0.540 0.000 2.200 97 c HN 0.892 nan 8.230 nan 0.000 0.491 98 T N 1.897 116.138 114.554 -0.520 0.000 2.952 98 T HA 0.763 5.113 4.350 -0.000 0.000 0.305 98 T C -0.829 173.691 174.700 -0.301 0.000 1.064 98 T CA -0.184 61.587 62.100 -0.549 0.000 1.008 98 T CB 1.164 69.602 68.868 -0.717 0.000 1.078 98 T HN 0.984 nan 8.240 nan 0.000 0.459 99 S N 3.354 118.875 115.700 -0.299 0.000 2.588 99 S HA 0.852 5.322 4.470 -0.000 0.000 0.275 99 S C -1.756 172.734 174.600 -0.184 0.000 1.130 99 S CA -0.929 57.114 58.200 -0.263 0.000 0.855 99 S CB 1.818 64.884 63.200 -0.224 0.000 1.116 99 S HN 0.933 nan 8.310 nan 0.000 0.472 100 W N 1.383 122.325 121.300 -0.597 0.000 3.274 100 W HA 0.641 5.301 4.660 -0.000 0.000 0.327 100 W C -1.815 174.540 176.519 -0.273 0.000 1.172 100 W CA -0.342 56.780 57.345 -0.372 0.000 1.217 100 W CB 1.333 30.565 29.460 -0.380 0.000 1.376 100 W HN 0.955 nan 8.180 nan 0.000 0.507 101 E N 3.856 123.447 120.200 -1.015 0.000 2.218 101 E HA 0.248 4.598 4.350 -0.000 0.000 0.263 101 E C 0.141 175.943 176.600 -1.329 0.000 0.879 101 E CA -0.131 55.678 56.400 -0.985 0.000 0.762 101 E CB 2.443 31.879 29.700 -0.440 0.000 1.166 101 E HN 0.459 nan 8.360 nan 0.000 0.415 102 S N 3.522 118.418 115.700 -1.341 0.000 2.356 102 S HA -0.200 4.270 4.470 -0.000 0.000 0.223 102 S C 1.907 176.341 174.600 -0.278 0.000 1.032 102 S CA 1.860 59.646 58.200 -0.690 0.000 1.005 102 S CB -0.239 62.827 63.200 -0.222 0.000 0.867 102 S HN 0.649 nan 8.310 nan 0.000 0.449 103 A N 0.790 123.470 122.820 -0.234 0.000 1.927 103 A HA -0.150 4.169 4.320 -0.000 0.000 0.220 103 A C 2.396 179.921 177.584 -0.099 0.000 1.185 103 A CA 2.792 54.757 52.037 -0.120 0.000 0.639 103 A CB -0.895 18.044 19.000 -0.102 0.000 0.820 103 A HN 0.903 nan 8.150 nan 0.000 0.451 104 S N -4.121 111.492 115.700 -0.146 0.000 2.554 104 S HA 0.432 4.902 4.470 -0.000 0.000 0.227 104 S C 1.477 176.037 174.600 -0.067 0.000 1.050 104 S CA 1.110 59.256 58.200 -0.090 0.000 0.927 104 S CB 0.191 63.336 63.200 -0.091 0.000 0.859 104 S HN 2.034 nan 8.310 nan 0.000 0.494 105 G N 1.603 110.329 108.800 -0.125 0.000 2.162 105 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 105 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 105 G C 0.011 174.933 174.900 0.037 0.000 0.976 105 G CA 0.260 45.361 45.100 0.002 0.000 0.655 105 G HN 0.601 nan 8.290 nan 0.000 0.533 106 I N 1.438 121.975 120.570 -0.055 0.000 2.452 106 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 106 I C 1.068 177.221 176.117 0.060 0.000 1.079 106 I CA -0.376 60.930 61.300 0.009 0.000 1.387 106 I CB 1.131 39.114 38.000 -0.028 0.000 1.404 106 I HN 0.183 nan 8.210 nan 0.000 0.522 107 V N 3.766 123.789 119.914 0.182 0.000 2.547 107 V HA 0.576 4.696 4.120 -0.000 0.000 0.299 107 V C -0.377 175.797 176.094 0.134 0.000 1.040 107 V CA -0.545 61.889 62.300 0.223 0.000 0.913 107 V CB 1.731 33.821 31.823 0.445 0.000 0.992 107 V HN 0.729 nan 8.190 nan 0.000 0.449 108 E N 3.296 123.507 120.200 0.019 0.000 2.212 108 E HA 0.577 4.927 4.350 -0.000 0.000 0.268 108 E C -1.846 174.659 176.600 -0.159 0.000 0.902 108 E CA -0.461 55.928 56.400 -0.019 0.000 0.779 108 E CB 2.881 32.658 29.700 0.129 0.000 1.172 108 E HN 0.742 nan 8.360 nan 0.000 0.409 109 F N 2.299 121.909 119.950 -0.567 0.000 2.539 109 F HA 0.386 4.913 4.527 -0.000 0.000 0.328 109 F C -1.672 173.762 175.800 -0.610 0.000 1.148 109 F CA -0.624 56.914 58.000 -0.771 0.000 0.940 109 F CB 0.921 38.902 39.000 -1.698 0.000 1.194 109 F HN 0.420 nan 8.300 nan 0.000 0.438 110 W N 6.177 127.065 121.300 -0.686 0.000 2.475 110 W HA 0.681 5.341 4.660 -0.000 0.000 0.317 110 W C -1.361 174.851 176.519 -0.511 0.000 1.046 110 W CA -1.070 55.987 57.345 -0.481 0.000 1.215 110 W CB 1.661 30.867 29.460 -0.424 0.000 1.335 110 W HN 0.156 nan 8.180 nan 0.000 0.471 111 V N 4.430 124.246 119.914 -0.163 0.000 2.378 111 V HA 0.187 4.307 4.120 -0.000 0.000 0.288 111 V C -0.158 175.825 176.094 -0.185 0.000 1.016 111 V CA -0.949 61.251 62.300 -0.167 0.000 0.840 111 V CB 1.340 33.131 31.823 -0.053 0.000 0.994 111 V HN 0.661 nan 8.190 nan 0.000 0.431 112 D N 4.509 124.766 120.400 -0.237 0.000 2.708 112 D HA -0.200 4.439 4.640 -0.000 0.000 0.236 112 D C 1.319 177.006 176.300 -1.023 0.000 1.146 112 D CA 1.692 55.423 54.000 -0.448 0.000 0.662 112 D CB -0.987 39.716 40.800 -0.162 0.000 1.059 112 D HN 1.394 nan 8.370 nan 0.000 0.428 113 G N -1.078 107.185 108.800 -0.895 0.000 2.176 113 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.253 113 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.253 113 G C 0.182 175.037 174.900 -0.075 0.000 0.979 113 G CA 0.537 45.220 45.100 -0.694 0.000 0.641 113 G HN 0.328 nan 8.290 nan 0.000 0.530 114 K N 1.151 121.492 120.400 -0.098 0.000 2.274 114 K HA 0.513 4.833 4.320 -0.000 0.000 0.262 114 K C -2.773 173.621 176.600 -0.342 0.000 0.961 114 K CA -2.117 54.096 56.287 -0.123 0.000 0.833 114 K CB 2.477 34.894 32.500 -0.139 0.000 1.102 114 K HN 0.102 nan 8.250 nan 0.000 0.436 115 P HA 0.209 nan 4.420 nan 0.000 0.276 115 P C -0.161 176.736 177.300 -0.672 0.000 1.235 115 P CA -0.430 61.839 63.100 -1.386 0.000 0.772 115 P CB 0.678 31.342 31.700 -1.726 0.000 0.871 116 R N 1.623 121.790 120.500 -0.554 0.000 2.649 116 R HA 0.297 4.637 4.340 -0.000 0.000 0.270 116 R C 0.296 176.467 176.300 -0.214 0.000 1.105 116 R CA -1.055 54.888 56.100 -0.262 0.000 1.193 116 R CB 0.116 30.308 30.300 -0.180 0.000 1.120 116 R HN 0.298 nan 8.270 nan 0.000 0.561 117 V N 1.729 121.616 119.914 -0.045 0.000 2.999 117 V HA -0.011 4.108 4.120 -0.000 0.000 0.307 117 V C 0.601 176.723 176.094 0.046 0.000 1.084 117 V CA 0.233 62.518 62.300 -0.025 0.000 1.155 117 V CB 0.415 32.240 31.823 0.002 0.000 0.975 117 V HN 0.550 nan 8.190 nan 0.000 0.490 118 R N 4.332 124.838 120.500 0.009 0.000 2.539 118 R HA 0.458 4.798 4.340 -0.000 0.000 0.275 118 R C -0.460 175.886 176.300 0.078 0.000 1.077 118 R CA -0.216 55.915 56.100 0.051 0.000 1.097 118 R CB 0.730 31.038 30.300 0.013 0.000 1.018 118 R HN 0.680 nan 8.270 nan 0.000 0.483 119 K N 0.129 120.601 120.400 0.121 0.000 2.399 119 K HA 0.383 4.703 4.320 -0.000 0.000 0.260 119 K C -0.931 175.725 176.600 0.094 0.000 1.049 119 K CA -0.814 55.515 56.287 0.070 0.000 0.890 119 K CB 2.151 34.649 32.500 -0.004 0.000 1.430 119 K HN 0.341 nan 8.250 nan 0.000 0.459 120 S N 0.736 116.477 115.700 0.068 0.000 2.482 120 S HA 0.713 5.183 4.470 -0.000 0.000 0.303 120 S C -1.739 172.938 174.600 0.128 0.000 1.091 120 S CA -0.667 57.590 58.200 0.094 0.000 1.057 120 S CB 0.522 63.754 63.200 0.053 0.000 1.031 120 S HN 0.404 nan 8.310 nan 0.000 0.485 121 L N 4.500 125.850 121.223 0.211 0.000 2.588 121 L HA 0.514 4.854 4.340 -0.000 0.000 0.263 121 L C -0.794 176.278 176.870 0.335 0.000 0.935 121 L CA -0.065 54.907 54.840 0.220 0.000 0.891 121 L CB 1.427 43.634 42.059 0.246 0.000 1.318 121 L HN 0.740 nan 8.230 nan 0.000 0.409 122 K N 2.784 123.301 120.400 0.196 0.000 3.257 122 K HA -0.223 4.097 4.320 -0.000 0.000 0.270 122 K C -0.054 176.813 176.600 0.445 0.000 0.984 122 K CA 0.749 57.183 56.287 0.245 0.000 0.739 122 K CB -0.803 31.722 32.500 0.042 0.000 1.351 122 K HN 0.737 nan 8.250 nan 0.000 0.463 123 K N 0.206 120.772 120.400 0.276 0.000 2.451 123 K HA 0.102 4.422 4.320 -0.000 0.000 0.280 123 K C 1.320 178.057 176.600 0.228 0.000 1.020 123 K CA 1.343 57.751 56.287 0.203 0.000 1.008 123 K CB 0.126 32.690 32.500 0.106 0.000 0.917 123 K HN 0.518 nan 8.250 nan 0.000 0.478 124 G N 2.819 111.743 108.800 0.206 0.000 2.234 124 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 124 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 124 G C -0.019 175.050 174.900 0.282 0.000 0.987 124 G CA 0.497 45.710 45.100 0.188 0.000 0.625 124 G HN 0.729 nan 8.290 nan 0.000 0.532 125 Y N 1.762 122.242 120.300 0.299 0.000 2.459 125 Y HA 0.467 5.017 4.550 -0.000 0.000 0.349 125 Y C 0.641 176.773 175.900 0.388 0.000 1.266 125 Y CA 1.356 59.634 58.100 0.298 0.000 1.483 125 Y CB 0.873 39.495 38.460 0.270 0.000 1.362 125 Y HN 0.100 nan 8.280 nan 0.000 0.628 126 T N 4.006 118.335 114.554 -0.375 0.000 2.879 126 T HA 0.378 4.728 4.350 -0.000 0.000 0.290 126 T C -1.270 173.314 174.700 -0.194 0.000 0.993 126 T CA -0.643 61.421 62.100 -0.060 0.000 0.975 126 T CB 0.998 69.832 68.868 -0.056 0.000 0.981 126 T HN 0.443 nan 8.240 nan 0.000 0.439 127 V N 3.197 123.227 119.914 0.194 0.000 2.498 127 V HA 0.522 4.642 4.120 -0.000 0.000 0.279 127 V C 1.234 177.436 176.094 0.179 0.000 1.048 127 V CA -0.419 62.001 62.300 0.199 0.000 0.967 127 V CB 1.277 33.183 31.823 0.139 0.000 0.988 127 V HN 1.029 nan 8.190 nan 0.000 0.473 128 G N 3.129 112.047 108.800 0.198 0.000 2.544 128 G HA2 0.396 4.355 3.960 -0.000 0.000 0.242 128 G HA3 0.396 4.355 3.960 -0.000 0.000 0.242 128 G C 0.784 175.836 174.900 0.254 0.000 1.247 128 G CA 0.242 45.454 45.100 0.186 0.000 0.840 128 G HN 1.047 nan 8.290 nan 0.000 0.578 129 A N 0.733 123.664 122.820 0.185 0.000 2.169 129 A HA 0.263 4.583 4.320 -0.000 0.000 0.210 129 A C 1.185 178.854 177.584 0.142 0.000 1.168 129 A CA 0.190 52.341 52.037 0.190 0.000 0.813 129 A CB 0.087 19.177 19.000 0.151 0.000 0.861 129 A HN 0.609 nan 8.150 nan 0.000 0.481 130 E N 1.268 121.538 120.200 0.117 0.000 1.861 130 E HA 0.481 4.831 4.350 -0.000 0.000 0.263 130 E C -0.622 176.089 176.600 0.186 0.000 1.137 130 E CA -0.283 56.184 56.400 0.111 0.000 0.944 130 E CB 0.076 29.802 29.700 0.043 0.000 1.092 130 E HN 0.419 nan 8.360 nan 0.000 0.420 131 A N 2.888 125.755 122.820 0.079 0.000 2.374 131 A HA 0.444 4.763 4.320 -0.000 0.000 0.317 131 A C -0.627 176.767 177.584 -0.317 0.000 1.094 131 A CA -0.684 51.241 52.037 -0.187 0.000 0.765 131 A CB 2.069 20.558 19.000 -0.850 0.000 1.268 131 A HN 0.374 nan 8.150 nan 0.000 0.438 132 S N 1.781 117.097 115.700 -0.640 0.000 2.448 132 S HA 0.574 5.044 4.470 -0.000 0.000 0.320 132 S C -0.601 173.677 174.600 -0.536 0.000 1.071 132 S CA -0.460 57.314 58.200 -0.710 0.000 1.113 132 S CB -0.556 61.955 63.200 -1.149 0.000 0.972 132 S HN 0.448 nan 8.310 nan 0.000 0.465 133 I N 6.287 126.622 120.570 -0.392 0.000 2.312 133 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 133 I C -0.392 175.576 176.117 -0.248 0.000 1.008 133 I CA -0.434 60.652 61.300 -0.357 0.000 1.226 133 I CB 1.128 38.994 38.000 -0.224 0.000 1.371 133 I HN 0.483 nan 8.210 nan 0.000 0.468 134 I N 6.876 127.265 120.570 -0.301 0.000 2.466 134 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 134 I C -0.984 175.028 176.117 -0.174 0.000 1.026 134 I CA -0.839 60.352 61.300 -0.183 0.000 1.078 134 I CB 2.221 40.094 38.000 -0.213 0.000 1.249 134 I HN 0.269 nan 8.210 nan 0.000 0.429 135 L N 5.062 126.257 121.223 -0.046 0.000 2.289 135 L HA 0.655 4.995 4.340 -0.000 0.000 0.285 135 L C 0.957 177.723 176.870 -0.174 0.000 1.049 135 L CA 0.250 55.081 54.840 -0.014 0.000 0.804 135 L CB 0.935 43.114 42.059 0.200 0.000 1.195 135 L HN 0.900 nan 8.230 nan 0.000 0.428 136 G N 1.512 110.056 108.800 -0.428 0.000 2.259 136 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 136 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 136 G C 0.251 174.853 174.900 -0.497 0.000 1.001 136 G CA -0.401 44.170 45.100 -0.881 0.000 0.627 136 G HN 0.457 nan 8.290 nan 0.000 0.501 137 Q N -0.123 119.435 119.800 -0.403 0.000 2.456 137 Q HA 0.567 4.907 4.340 -0.000 0.000 0.283 137 Q C -1.339 174.537 176.000 -0.206 0.000 1.084 137 Q CA -0.768 54.790 55.803 -0.409 0.000 0.801 137 Q CB 1.982 30.089 28.738 -1.051 0.000 1.434 137 Q HN 0.256 nan 8.270 nan 0.000 0.419 138 E N 1.797 121.990 120.200 -0.012 0.000 2.134 138 E HA 0.181 4.531 4.350 -0.000 0.000 0.278 138 E C -0.988 175.713 176.600 0.169 0.000 0.959 138 E CA -0.335 56.125 56.400 0.099 0.000 0.783 138 E CB 0.924 30.741 29.700 0.195 0.000 1.095 138 E HN 0.424 nan 8.360 nan 0.000 0.399 139 Q N 2.909 122.775 119.800 0.110 0.000 2.296 139 Q HA 0.093 4.432 4.340 -0.000 0.000 0.262 139 Q C -0.218 175.788 176.000 0.010 0.000 0.981 139 Q CA -0.010 55.846 55.803 0.088 0.000 0.905 139 Q CB 0.891 29.625 28.738 -0.007 0.000 1.186 139 Q HN 0.359 nan 8.270 nan 0.000 0.399 140 D N 0.204 120.586 120.400 -0.030 0.000 2.407 140 D HA 0.054 4.694 4.640 -0.000 0.000 0.208 140 D C -0.126 176.140 176.300 -0.057 0.000 1.083 140 D CA 0.428 54.400 54.000 -0.046 0.000 0.844 140 D CB 0.698 41.470 40.800 -0.047 0.000 0.967 140 D HN 0.474 nan 8.370 nan 0.000 0.506 141 S N -0.910 114.742 115.700 -0.081 0.000 2.607 141 S HA 0.384 4.854 4.470 -0.000 0.000 0.273 141 S C -0.663 173.923 174.600 -0.023 0.000 1.148 141 S CA -0.929 57.245 58.200 -0.043 0.000 0.833 141 S CB 1.064 64.220 63.200 -0.073 0.000 1.130 141 S HN -0.050 nan 8.310 nan 0.000 0.470 142 F N 2.426 122.317 119.950 -0.098 0.000 2.484 142 F HA 0.426 4.952 4.527 -0.000 0.000 0.355 142 F C 1.519 177.255 175.800 -0.107 0.000 1.170 142 F CA 1.510 59.455 58.000 -0.092 0.000 1.025 142 F CB -0.786 38.170 39.000 -0.073 0.000 1.107 142 F HN 1.289 nan 8.300 nan 0.000 0.589 143 G N 2.833 111.393 108.800 -0.400 0.000 2.157 143 G HA2 0.018 3.978 3.960 -0.000 0.000 0.239 143 G HA3 0.018 3.978 3.960 -0.000 0.000 0.239 143 G C 0.219 174.927 174.900 -0.320 0.000 0.982 143 G CA -0.243 44.657 45.100 -0.334 0.000 0.650 143 G HN 1.496 nan 8.290 nan 0.000 0.527 144 G N -1.056 107.457 108.800 -0.477 0.000 2.500 144 G HA2 0.576 4.536 3.960 -0.000 0.000 0.299 144 G HA3 0.576 4.536 3.960 -0.000 0.000 0.299 144 G C -0.126 174.207 174.900 -0.945 0.000 1.242 144 G CA 0.432 44.893 45.100 -1.066 0.000 0.859 144 G HN 1.247 nan 8.290 nan 0.000 0.481 145 N N -0.646 117.556 118.700 -0.829 0.000 2.727 145 N HA -0.150 4.590 4.740 -0.000 0.000 0.251 145 N C -0.522 174.816 175.510 -0.288 0.000 1.040 145 N CA 0.359 53.154 53.050 -0.426 0.000 0.712 145 N CB -0.982 37.371 38.487 -0.223 0.000 0.912 145 N HN 0.385 nan 8.380 nan 0.000 0.545 146 F N 1.012 120.918 119.950 -0.074 0.000 2.418 146 F HA 0.292 4.819 4.527 -0.000 0.000 0.341 146 F C 1.333 177.122 175.800 -0.017 0.000 1.120 146 F CA -0.564 57.399 58.000 -0.060 0.000 1.232 146 F CB 0.529 39.486 39.000 -0.072 0.000 1.175 146 F HN 0.023 nan 8.300 nan 0.000 0.569 147 E N 0.420 120.742 120.200 0.204 0.000 2.171 147 E HA 0.337 4.687 4.350 -0.000 0.000 0.271 147 E C 0.789 177.466 176.600 0.129 0.000 0.916 147 E CA -0.434 56.046 56.400 0.133 0.000 0.774 147 E CB 1.757 31.519 29.700 0.104 0.000 1.128 147 E HN 0.846 nan 8.360 nan 0.000 0.403 148 G N 1.510 110.375 108.800 0.108 0.000 2.443 148 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 148 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 148 G C 1.371 176.322 174.900 0.086 0.000 1.131 148 G CA 0.732 45.886 45.100 0.090 0.000 0.775 148 G HN 0.517 nan 8.290 nan 0.000 0.547 149 S N -0.733 115.025 115.700 0.096 0.000 2.660 149 S HA 0.115 4.585 4.470 -0.000 0.000 0.223 149 S C 1.443 176.130 174.600 0.146 0.000 0.963 149 S CA 0.450 58.714 58.200 0.106 0.000 0.932 149 S CB 0.131 63.390 63.200 0.099 0.000 0.775 149 S HN 0.508 nan 8.310 nan 0.000 0.531 150 Q N 1.202 121.093 119.800 0.152 0.000 2.093 150 Q HA 0.209 4.548 4.340 -0.000 0.000 0.217 150 Q C -0.195 175.882 176.000 0.127 0.000 0.785 150 Q CA -0.191 55.737 55.803 0.208 0.000 1.038 150 Q CB 1.214 30.139 28.738 0.312 0.000 1.190 150 Q HN 0.672 nan 8.270 nan 0.000 0.468 151 S N 0.197 115.934 115.700 0.061 0.000 2.603 151 S HA 0.401 4.871 4.470 -0.000 0.000 0.268 151 S C -0.187 174.375 174.600 -0.063 0.000 1.317 151 S CA -0.746 57.434 58.200 -0.032 0.000 1.012 151 S CB 1.237 64.416 63.200 -0.035 0.000 0.926 151 S HN 0.251 nan 8.310 nan 0.000 0.539 152 L N 2.480 123.587 121.223 -0.194 0.000 2.264 152 L HA 0.566 4.906 4.340 -0.000 0.000 0.289 152 L C -1.065 175.690 176.870 -0.191 0.000 1.044 152 L CA -0.301 54.395 54.840 -0.240 0.000 0.807 152 L CB 1.044 42.916 42.059 -0.311 0.000 1.192 152 L HN 0.611 nan 8.230 nan 0.000 0.425 153 V N 6.505 126.335 119.914 -0.141 0.000 2.313 153 V HA 0.940 5.060 4.120 -0.000 0.000 0.278 153 V C 0.575 176.660 176.094 -0.014 0.000 1.017 153 V CA 0.409 62.698 62.300 -0.019 0.000 0.823 153 V CB 0.023 31.829 31.823 -0.028 0.000 1.010 153 V HN 1.094 nan 8.190 nan 0.000 0.443 154 G N 4.756 113.633 108.800 0.128 0.000 2.347 154 G HA2 0.133 4.093 3.960 -0.000 0.000 0.224 154 G HA3 0.133 4.093 3.960 -0.000 0.000 0.224 154 G C -1.927 173.163 174.900 0.317 0.000 1.318 154 G CA -0.655 44.517 45.100 0.119 0.000 1.016 154 G HN 0.519 nan 8.290 nan 0.000 0.469 155 D N -0.240 120.382 120.400 0.371 0.000 2.299 155 D HA 0.787 5.427 4.640 -0.000 0.000 0.243 155 D C -0.330 176.377 176.300 0.678 0.000 0.982 155 D CA -0.082 54.226 54.000 0.513 0.000 0.924 155 D CB 2.439 43.500 40.800 0.436 0.000 1.238 155 D HN 0.713 nan 8.370 nan 0.000 0.484 156 I N -0.344 120.661 120.570 0.725 0.000 2.722 156 I HA 0.711 4.881 4.170 -0.000 0.000 0.292 156 I C -0.977 175.487 176.117 0.579 0.000 1.267 156 I CA -0.156 61.535 61.300 0.652 0.000 1.036 156 I CB 1.570 39.885 38.000 0.524 0.000 1.281 156 I HN 0.507 nan 8.210 nan 0.000 0.423 157 G N 3.498 112.503 108.800 0.342 0.000 2.619 157 G HA2 0.230 4.190 3.960 -0.000 0.000 0.305 157 G HA3 0.230 4.190 3.960 -0.000 0.000 0.305 157 G C -0.838 173.624 174.900 -0.730 0.000 1.330 157 G CA -0.626 44.365 45.100 -0.183 0.000 0.789 157 G HN 0.672 nan 8.290 nan 0.000 0.487 158 N N -1.213 116.495 118.700 -1.652 0.000 2.710 158 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 158 N C 0.343 175.492 175.510 -0.602 0.000 1.059 158 N CA 0.990 53.399 53.050 -1.068 0.000 0.720 158 N CB -1.061 37.340 38.487 -0.143 0.000 0.983 158 N HN 0.551 nan 8.380 nan 0.000 0.544 159 V N 1.017 120.486 119.914 -0.741 0.000 2.470 159 V HA 0.202 4.321 4.120 -0.000 0.000 0.276 159 V C 0.723 176.924 176.094 0.178 0.000 1.040 159 V CA -0.115 62.151 62.300 -0.057 0.000 1.008 159 V CB 0.987 32.954 31.823 0.240 0.000 0.990 159 V HN 0.223 nan 8.190 nan 0.000 0.477 160 N N 4.894 123.637 118.700 0.072 0.000 2.284 160 N HA 0.660 5.399 4.740 -0.000 0.000 0.289 160 N C -1.073 174.350 175.510 -0.146 0.000 1.179 160 N CA -0.695 52.322 53.050 -0.054 0.000 0.774 160 N CB 2.950 41.344 38.487 -0.155 0.000 1.548 160 N HN 0.621 nan 8.380 nan 0.000 0.473 161 M N 1.146 120.565 119.600 -0.302 0.000 2.324 161 M HA 0.469 4.949 4.480 -0.000 0.000 0.288 161 M C -1.893 174.320 176.300 -0.145 0.000 1.097 161 M CA -0.539 54.735 55.300 -0.043 0.000 0.928 161 M CB 2.392 35.052 32.600 0.100 0.000 1.648 161 M HN 0.500 nan 8.290 nan 0.000 0.460 162 W N 2.280 123.559 121.300 -0.034 0.000 2.719 162 W HA 0.298 4.958 4.660 -0.000 0.000 0.352 162 W C 0.031 176.555 176.519 0.009 0.000 1.085 162 W CA -0.572 56.708 57.345 -0.109 0.000 1.187 162 W CB 1.530 30.652 29.460 -0.563 0.000 1.417 162 W HN 0.719 nan 8.180 nan 0.000 0.557 163 D N -0.182 120.434 120.400 0.361 0.000 2.336 163 D HA 0.070 4.710 4.640 -0.000 0.000 0.228 163 D C -0.220 176.346 176.300 0.443 0.000 1.120 163 D CA 0.078 54.314 54.000 0.393 0.000 0.839 163 D CB -0.529 40.487 40.800 0.359 0.000 0.932 163 D HN 0.139 nan 8.370 nan 0.000 0.509 164 F N -2.060 118.044 119.950 0.256 0.000 2.706 164 F HA 0.687 5.214 4.527 -0.000 0.000 0.328 164 F C -0.914 174.906 175.800 0.033 0.000 1.123 164 F CA -1.852 56.221 58.000 0.121 0.000 0.978 164 F CB 0.823 39.873 39.000 0.084 0.000 1.404 164 F HN -0.310 nan 8.300 nan 0.000 0.497 165 V N 3.134 123.116 119.914 0.112 0.000 2.432 165 V HA 0.235 4.355 4.120 -0.000 0.000 0.271 165 V C -0.096 175.927 176.094 -0.118 0.000 1.046 165 V CA -0.489 61.754 62.300 -0.094 0.000 0.945 165 V CB 0.757 32.537 31.823 -0.072 0.000 0.992 165 V HN 0.527 nan 8.190 nan 0.000 0.471 166 L N 5.268 126.246 121.223 -0.408 0.000 2.416 166 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 166 L C 0.965 177.659 176.870 -0.293 0.000 1.161 166 L CA 0.809 55.373 54.840 -0.460 0.000 0.845 166 L CB 1.170 42.741 42.059 -0.813 0.000 1.119 166 L HN 0.922 nan 8.230 nan 0.000 0.464 167 S N 4.142 119.723 115.700 -0.199 0.000 2.593 167 S HA 0.306 4.776 4.470 -0.000 0.000 0.269 167 S C -1.784 172.670 174.600 -0.242 0.000 1.334 167 S CA -0.911 57.203 58.200 -0.144 0.000 1.015 167 S CB 0.588 63.740 63.200 -0.080 0.000 0.912 167 S HN 0.527 nan 8.310 nan 0.000 0.541 168 P HA -0.101 nan 4.420 nan 0.000 0.216 168 P C 0.842 178.002 177.300 -0.233 0.000 1.150 168 P CA 1.277 64.276 63.100 -0.169 0.000 0.837 168 P CB -0.036 31.762 31.700 0.164 0.000 0.786 169 D N -0.346 119.976 120.400 -0.130 0.000 2.117 169 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 169 D C 1.840 178.041 176.300 -0.165 0.000 0.987 169 D CA 1.150 55.084 54.000 -0.110 0.000 0.829 169 D CB -0.370 40.395 40.800 -0.057 0.000 0.961 169 D HN 0.351 nan 8.370 nan 0.000 0.460 170 E N 0.525 120.599 120.200 -0.210 0.000 2.051 170 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 170 E C 2.409 178.777 176.600 -0.387 0.000 0.991 170 E CA 0.441 56.690 56.400 -0.251 0.000 0.799 170 E CB -0.030 29.509 29.700 -0.268 0.000 0.748 170 E HN 0.277 nan 8.360 nan 0.000 0.449 171 I N 1.636 121.869 120.570 -0.561 0.000 2.286 171 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 171 I C 2.509 178.335 176.117 -0.484 0.000 1.115 171 I CA 0.784 61.650 61.300 -0.723 0.000 1.392 171 I CB -0.334 36.886 38.000 -1.301 0.000 1.065 171 I HN 0.215 nan 8.210 nan 0.000 0.418 172 N N 0.582 119.061 118.700 -0.369 0.000 2.084 172 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 172 N C 1.979 177.440 175.510 -0.082 0.000 1.030 172 N CA 2.380 55.337 53.050 -0.155 0.000 0.849 172 N CB -0.020 38.420 38.487 -0.077 0.000 1.012 172 N HN 0.420 nan 8.380 nan 0.000 0.423 173 T N -0.506 113.990 114.554 -0.097 0.000 2.833 173 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 173 T C 2.208 176.887 174.700 -0.034 0.000 1.054 173 T CA 0.836 62.914 62.100 -0.036 0.000 1.135 173 T CB -0.510 68.360 68.868 0.003 0.000 0.869 173 T HN 0.207 nan 8.240 nan 0.000 0.466 174 I N -0.221 120.259 120.570 -0.149 0.000 2.226 174 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 174 I C 2.456 178.465 176.117 -0.179 0.000 1.100 174 I CA 1.807 62.962 61.300 -0.241 0.000 1.374 174 I CB -0.461 37.244 38.000 -0.490 0.000 1.057 174 I HN 0.249 nan 8.210 nan 0.000 0.413 175 Y N 0.925 121.025 120.300 -0.333 0.000 2.242 175 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 175 Y C 2.162 177.917 175.900 -0.241 0.000 1.137 175 Y CA 1.367 59.202 58.100 -0.442 0.000 1.181 175 Y CB 0.001 38.246 38.460 -0.358 0.000 0.989 175 Y HN -0.016 nan 8.280 nan 0.000 0.527 176 L N -0.320 120.775 121.223 -0.213 0.000 2.478 176 L HA 0.158 4.498 4.340 -0.000 0.000 0.223 176 L C 1.945 178.730 176.870 -0.141 0.000 1.140 176 L CA 1.639 56.352 54.840 -0.211 0.000 0.842 176 L CB -1.194 40.828 42.059 -0.062 0.000 0.953 176 L HN 0.598 nan 8.230 nan 0.000 0.452 177 G N -1.626 107.132 108.800 -0.070 0.000 2.201 177 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.212 177 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.212 177 G C 0.864 175.826 174.900 0.104 0.000 0.994 177 G CA 0.024 45.140 45.100 0.027 0.000 0.644 177 G HN 0.611 nan 8.290 nan 0.000 0.508 178 G N 0.658 109.517 108.800 0.099 0.000 2.785 178 G HA2 0.422 4.382 3.960 -0.000 0.000 0.256 178 G HA3 0.422 4.382 3.960 -0.000 0.000 0.256 178 G C -1.614 173.419 174.900 0.222 0.000 1.248 178 G CA 0.300 45.475 45.100 0.125 0.000 0.914 178 G HN 0.388 nan 8.290 nan 0.000 0.580 179 P HA 0.551 nan 4.420 nan 0.000 0.282 179 P C -0.788 176.665 177.300 0.255 0.000 1.249 179 P CA -0.286 62.864 63.100 0.085 0.000 0.806 179 P CB 0.905 32.632 31.700 0.045 0.000 0.984 180 F N -2.173 117.857 119.950 0.132 0.000 2.770 180 F HA 0.641 5.167 4.527 -0.000 0.000 0.313 180 F C -1.450 174.471 175.800 0.202 0.000 1.154 180 F CA -1.071 57.050 58.000 0.202 0.000 0.923 180 F CB 0.796 39.969 39.000 0.288 0.000 1.301 180 F HN 0.264 nan 8.300 nan 0.000 0.449 181 S N 0.833 116.809 115.700 0.460 0.000 2.774 181 S HA 0.718 5.188 4.470 -0.000 0.000 0.297 181 S C -3.247 171.523 174.600 0.284 0.000 1.143 181 S CA -1.296 57.064 58.200 0.267 0.000 1.090 181 S CB 1.153 64.447 63.200 0.156 0.000 1.019 181 S HN 0.529 nan 8.310 nan 0.000 0.482 182 P HA 0.335 nan 4.420 nan 0.000 0.275 182 P C -0.050 177.080 177.300 -0.283 0.000 1.228 182 P CA -0.550 62.064 63.100 -0.809 0.000 0.786 182 P CB 0.481 31.554 31.700 -1.045 0.000 0.927 183 N N 0.684 119.276 118.700 -0.180 0.000 2.200 183 N HA 0.064 4.804 4.740 -0.000 0.000 0.224 183 N C 0.189 175.732 175.510 0.056 0.000 1.179 183 N CA -0.098 52.980 53.050 0.046 0.000 0.877 183 N CB -0.231 38.381 38.487 0.208 0.000 1.072 183 N HN 0.138 nan 8.380 nan 0.000 0.519 184 V N -0.716 119.193 119.914 -0.010 0.000 3.264 184 V HA 0.365 4.485 4.120 -0.000 0.000 0.217 184 V C -0.329 175.803 176.094 0.064 0.000 1.236 184 V CA 0.253 62.596 62.300 0.070 0.000 1.287 184 V CB 0.068 31.968 31.823 0.128 0.000 1.241 184 V HN 0.036 nan 8.190 nan 0.000 0.518 185 L N 2.062 123.301 121.223 0.026 0.000 2.341 185 L HA 0.585 4.924 4.340 -0.000 0.000 0.278 185 L C -0.582 176.297 176.870 0.016 0.000 1.005 185 L CA -0.033 54.858 54.840 0.085 0.000 0.818 185 L CB 1.231 43.405 42.059 0.192 0.000 1.259 185 L HN 0.200 nan 8.230 nan 0.000 0.418 186 N N 1.802 120.552 118.700 0.083 0.000 2.483 186 N HA 0.087 4.827 4.740 -0.000 0.000 0.267 186 N C 0.464 176.097 175.510 0.206 0.000 0.998 186 N CA -0.496 52.610 53.050 0.094 0.000 0.918 186 N CB 1.111 39.618 38.487 0.034 0.000 1.215 186 N HN 0.691 nan 8.380 nan 0.000 0.500 187 W N 3.745 125.086 121.300 0.068 0.000 2.350 187 W HA -0.107 4.553 4.660 -0.000 0.000 0.289 187 W C 0.746 177.299 176.519 0.056 0.000 1.215 187 W CA 0.775 58.174 57.345 0.089 0.000 1.236 187 W CB 0.432 29.970 29.460 0.130 0.000 1.130 187 W HN 0.563 nan 8.180 nan 0.000 0.541 188 R N -0.368 120.198 120.500 0.110 0.000 2.299 188 R HA 0.087 4.427 4.340 -0.000 0.000 0.197 188 R C 0.477 176.758 176.300 -0.031 0.000 0.971 188 R CA 0.707 56.806 56.100 -0.002 0.000 1.030 188 R CB 0.109 30.410 30.300 0.001 0.000 0.932 188 R HN -0.038 nan 8.270 nan 0.000 0.477 189 A N 0.767 123.582 122.820 -0.009 0.000 3.409 189 A HA 0.243 4.563 4.320 -0.000 0.000 0.282 189 A C -1.262 176.338 177.584 0.026 0.000 1.064 189 A CA -0.603 51.434 52.037 -0.000 0.000 0.889 189 A CB 0.290 19.296 19.000 0.010 0.000 1.251 189 A HN 0.102 nan 8.150 nan 0.000 0.538 190 L N 0.936 122.167 121.223 0.015 0.000 2.275 190 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 190 L C -0.147 176.829 176.870 0.176 0.000 1.046 190 L CA 0.158 55.053 54.840 0.091 0.000 0.805 190 L CB 0.905 42.950 42.059 -0.024 0.000 1.193 190 L HN 0.358 nan 8.230 nan 0.000 0.426 191 K N 6.404 126.899 120.400 0.158 0.000 2.281 191 K HA 0.445 4.765 4.320 -0.000 0.000 0.272 191 K C -1.445 175.260 176.600 0.176 0.000 1.048 191 K CA -0.425 55.921 56.287 0.099 0.000 0.898 191 K CB 0.954 33.482 32.500 0.047 0.000 1.128 191 K HN 0.588 nan 8.250 nan 0.000 0.460 192 Y N -0.757 119.559 120.300 0.026 0.000 2.644 192 Y HA 0.559 5.109 4.550 -0.000 0.000 0.338 192 Y C -1.155 174.734 175.900 -0.017 0.000 1.119 192 Y CA -1.356 56.758 58.100 0.023 0.000 1.060 192 Y CB 1.673 40.174 38.460 0.069 0.000 1.294 192 Y HN 0.466 nan 8.280 nan 0.000 0.472 193 E N 1.575 121.818 120.200 0.072 0.000 2.275 193 E HA 0.615 4.965 4.350 -0.000 0.000 0.270 193 E C -2.028 174.548 176.600 -0.040 0.000 0.882 193 E CA -0.893 55.474 56.400 -0.054 0.000 0.758 193 E CB 2.553 32.223 29.700 -0.050 0.000 1.195 193 E HN 0.681 nan 8.360 nan 0.000 0.419 194 V N 3.230 123.088 119.914 -0.092 0.000 2.612 194 V HA 0.398 4.518 4.120 -0.000 0.000 0.301 194 V C -0.391 175.513 176.094 -0.317 0.000 1.046 194 V CA -0.588 61.589 62.300 -0.205 0.000 0.946 194 V CB 1.631 33.373 31.823 -0.135 0.000 1.003 194 V HN 0.684 nan 8.190 nan 0.000 0.459 195 Q N 1.773 121.270 119.800 -0.505 0.000 2.285 195 Q HA 0.648 4.987 4.340 -0.000 0.000 0.269 195 Q C -0.032 175.746 176.000 -0.371 0.000 1.030 195 Q CA 0.779 56.280 55.803 -0.504 0.000 0.788 195 Q CB 1.762 29.962 28.738 -0.896 0.000 1.266 195 Q HN 1.259 nan 8.270 nan 0.000 0.438 196 G N 2.803 111.467 108.800 -0.225 0.000 2.542 196 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.235 196 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.235 196 G C -0.667 174.095 174.900 -0.229 0.000 1.286 196 G CA -0.127 44.881 45.100 -0.153 0.000 0.904 196 G HN 0.595 nan 8.290 nan 0.000 0.577 197 E N 0.142 120.234 120.200 -0.180 0.000 1.972 197 E HA 0.499 4.849 4.350 -0.000 0.000 0.292 197 E C -0.120 176.208 176.600 -0.454 0.000 1.193 197 E CA 0.016 56.248 56.400 -0.281 0.000 1.228 197 E CB 0.073 29.752 29.700 -0.036 0.000 1.167 197 E HN 0.708 nan 8.360 nan 0.000 0.479 198 V N 4.186 123.642 119.914 -0.763 0.000 2.638 198 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 198 V C -0.626 174.967 176.094 -0.835 0.000 1.052 198 V CA -0.810 61.038 62.300 -0.754 0.000 0.885 198 V CB 1.057 32.502 31.823 -0.631 0.000 0.999 198 V HN 0.297 nan 8.190 nan 0.000 0.424 199 F N 0.817 120.670 119.950 -0.161 0.000 2.579 199 F HA 0.658 5.185 4.527 -0.000 0.000 0.324 199 F C 0.555 176.366 175.800 0.018 0.000 1.058 199 F CA -0.766 57.206 58.000 -0.047 0.000 0.944 199 F CB 2.180 41.150 39.000 -0.051 0.000 1.245 199 F HN 0.271 nan 8.300 nan 0.000 0.477 200 T N 3.225 117.913 114.554 0.223 0.000 2.756 200 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 200 T C -0.366 174.358 174.700 0.041 0.000 0.985 200 T CA -0.788 61.364 62.100 0.086 0.000 0.955 200 T CB 0.544 69.440 68.868 0.047 0.000 0.930 200 T HN 0.234 nan 8.240 nan 0.000 0.451 201 K N 2.935 123.328 120.400 -0.011 0.000 2.433 201 K HA 0.568 4.888 4.320 -0.000 0.000 0.252 201 K C -2.933 173.609 176.600 -0.096 0.000 1.015 201 K CA -2.695 53.563 56.287 -0.048 0.000 0.860 201 K CB 1.287 33.756 32.500 -0.052 0.000 1.359 201 K HN 0.167 nan 8.250 nan 0.000 0.452 202 P HA 0.012 nan 4.420 nan 0.000 0.268 202 P C -0.532 176.617 177.300 -0.251 0.000 1.205 202 P CA -0.065 62.948 63.100 -0.145 0.000 0.771 202 P CB 0.298 31.926 31.700 -0.120 0.000 0.858 203 Q N 2.332 121.918 119.800 -0.357 0.000 2.392 203 Q HA 0.122 4.462 4.340 -0.000 0.000 0.262 203 Q C 0.096 175.658 176.000 -0.731 0.000 1.003 203 Q CA -0.149 55.195 55.803 -0.765 0.000 0.888 203 Q CB 0.387 28.529 28.738 -0.992 0.000 1.260 203 Q HN 0.401 nan 8.270 nan 0.000 0.435 204 L N 0.498 121.188 121.223 -0.888 0.000 2.418 204 L HA 0.119 4.458 4.340 -0.000 0.000 0.218 204 L C 0.251 176.951 176.870 -0.284 0.000 1.125 204 L CA -0.121 54.472 54.840 -0.411 0.000 0.835 204 L CB -0.211 41.775 42.059 -0.122 0.000 0.953 204 L HN 0.705 nan 8.230 nan 0.000 0.454 205 W N -0.529 120.674 121.300 -0.162 0.000 2.436 205 W HA 0.608 5.268 4.660 -0.000 0.000 0.347 205 W C -2.366 174.024 176.519 -0.215 0.000 1.136 205 W CA -2.918 54.276 57.345 -0.251 0.000 1.286 205 W CB -1.299 27.875 29.460 -0.476 0.000 1.253 205 W HN -0.346 nan 8.180 nan 0.000 0.617 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.109 63.100 0.015 0.000 0.800 206 P CB 0.000 31.694 31.700 -0.010 0.000 0.726