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 2jkz_1_C DATA FIRST_RESID 5 DATA SEQUENCE DKQYISYNNV HQLCQVSAER IKNFKPDLII AIGGGGFIPA RILRTFLKEP DATA SEQUENCE GVPTIRIFAI ILSLYEDXXX XXXXXXXXXV KVSRTQWIDY EQCKLDLVGK DATA SEQUENCE NVLIVDEVDD TRTTLHYALS ELEKDAAEQA KAKGIDTEKS PEMKTNFGIF DATA SEQUENCE VLHDKQKPKK ADLPAEMLND KNRYFAAKTV PDKWYAYPWE STDIVFHTRM DATA SEQUENCE AIEQGNDIFI PEQ 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.231 176.300 -0.116 0.000 2.045 5 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 5 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 6 K N -1.082 119.197 120.400 -0.202 0.000 2.444 6 K HA 0.548 4.869 4.320 0.000 0.000 0.252 6 K C -1.108 175.129 176.600 -0.605 0.000 0.993 6 K CA -1.116 54.931 56.287 -0.400 0.000 0.847 6 K CB 1.976 34.145 32.500 -0.552 0.000 1.340 6 K HN 0.273 nan 8.250 nan 0.000 0.446 7 Q N 1.845 121.203 119.800 -0.737 0.000 2.368 7 Q HA 0.270 4.610 4.340 0.000 0.000 0.263 7 Q C -1.339 174.262 176.000 -0.664 0.000 1.009 7 Q CA -0.394 55.017 55.803 -0.654 0.000 0.818 7 Q CB 0.900 29.137 28.738 -0.836 0.000 1.239 7 Q HN 0.451 nan 8.270 nan 0.000 0.464 8 Y N 2.486 122.586 120.300 -0.333 0.000 2.336 8 Y HA 0.252 4.802 4.550 0.000 0.000 0.335 8 Y C 0.592 176.321 175.900 -0.286 0.000 1.046 8 Y CA -0.353 57.455 58.100 -0.486 0.000 1.198 8 Y CB 0.849 38.895 38.460 -0.689 0.000 1.182 8 Y HN 0.361 nan 8.280 nan 0.000 0.502 9 I N 3.492 124.023 120.570 -0.065 0.000 2.354 9 I HA 0.220 4.390 4.170 0.000 0.000 0.292 9 I C 0.265 176.449 176.117 0.111 0.000 0.989 9 I CA -0.661 60.663 61.300 0.040 0.000 1.188 9 I CB 1.377 39.363 38.000 -0.025 0.000 1.342 9 I HN 0.612 nan 8.210 nan 0.000 0.457 10 S N 5.135 120.898 115.700 0.104 0.000 2.632 10 S HA 0.310 4.780 4.470 0.000 0.000 0.271 10 S C 1.013 175.670 174.600 0.095 0.000 1.260 10 S CA -0.232 58.027 58.200 0.098 0.000 1.010 10 S CB 1.100 64.373 63.200 0.121 0.000 0.965 10 S HN 0.436 nan 8.310 nan 0.000 0.534 11 Y N 1.969 122.346 120.300 0.128 0.000 2.097 11 Y HA -0.130 4.420 4.550 0.000 0.000 0.282 11 Y C 2.481 178.498 175.900 0.194 0.000 1.152 11 Y CA 2.317 60.523 58.100 0.177 0.000 1.136 11 Y CB -1.064 37.487 38.460 0.152 0.000 0.975 11 Y HN 0.677 nan 8.280 nan 0.000 0.498 12 N N -0.018 118.864 118.700 0.304 0.000 2.258 12 N HA -0.211 4.530 4.740 0.000 0.000 0.187 12 N C 1.681 177.313 175.510 0.204 0.000 1.012 12 N CA 1.211 54.381 53.050 0.200 0.000 0.870 12 N CB -0.391 38.157 38.487 0.101 0.000 0.977 12 N HN 0.404 nan 8.380 nan 0.000 0.434 13 N N 0.463 119.287 118.700 0.206 0.000 2.109 13 N HA -0.083 4.657 4.740 0.000 0.000 0.188 13 N C 1.455 177.134 175.510 0.281 0.000 1.034 13 N CA 1.029 54.212 53.050 0.222 0.000 0.846 13 N CB -0.079 38.548 38.487 0.234 0.000 1.010 13 N HN -0.010 nan 8.380 nan 0.000 0.425 14 V N 1.006 121.095 119.914 0.291 0.000 2.380 14 V HA -0.233 3.888 4.120 0.000 0.000 0.251 14 V C 2.301 178.586 176.094 0.319 0.000 1.063 14 V CA 2.098 64.582 62.300 0.306 0.000 1.055 14 V CB -1.020 31.039 31.823 0.393 0.000 0.657 14 V HN 0.462 nan 8.190 nan 0.000 0.455 15 H N 0.011 119.233 119.070 0.253 0.000 2.326 15 H HA -0.126 4.430 4.556 0.000 0.000 0.301 15 H C 2.450 177.913 175.328 0.225 0.000 1.081 15 H CA 1.925 58.125 56.048 0.254 0.000 1.334 15 H CB 0.094 29.983 29.762 0.212 0.000 1.385 15 H HN 0.446 nan 8.280 nan 0.000 0.504 16 Q N -0.133 119.798 119.800 0.219 0.000 2.172 16 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 16 Q C 2.457 178.563 176.000 0.176 0.000 0.964 16 Q CA 0.887 56.689 55.803 -0.002 0.000 0.855 16 Q CB 0.175 28.595 28.738 -0.530 0.000 0.918 16 Q HN 0.528 nan 8.270 nan 0.000 0.444 17 L N -0.066 121.352 121.223 0.325 0.000 2.017 17 L HA -0.234 4.106 4.340 0.000 0.000 0.208 17 L C 2.614 179.629 176.870 0.241 0.000 1.073 17 L CA 1.000 56.056 54.840 0.360 0.000 0.745 17 L CB -0.712 41.531 42.059 0.307 0.000 0.894 17 L HN 0.346 nan 8.230 nan 0.000 0.432 18 C N -0.593 118.836 119.300 0.214 0.000 2.413 18 C HA -0.218 4.242 4.460 0.000 0.000 0.276 18 C C 2.895 177.830 174.990 -0.092 0.000 1.236 18 C CA 1.001 60.125 59.018 0.177 0.000 1.735 18 C CB -0.800 27.067 27.740 0.212 0.000 2.031 18 C HN 0.561 nan 8.230 nan 0.000 0.474 19 Q N 0.814 120.437 119.800 -0.295 0.000 2.029 19 Q HA -0.247 4.093 4.340 0.000 0.000 0.209 19 Q C 2.276 177.977 176.000 -0.498 0.000 0.999 19 Q CA 3.290 58.530 55.803 -0.939 0.000 0.857 19 Q CB -0.173 28.070 28.738 -0.824 0.000 0.926 19 Q HN 0.665 nan 8.270 nan 0.000 0.415 20 V N -1.889 117.921 119.914 -0.173 0.000 2.343 20 V HA -0.172 3.948 4.120 0.000 0.000 0.247 20 V C 2.063 178.094 176.094 -0.104 0.000 1.051 20 V CA 2.158 64.418 62.300 -0.066 0.000 1.036 20 V CB -0.956 30.931 31.823 0.108 0.000 0.654 20 V HN 0.269 nan 8.190 nan 0.000 0.451 21 S N 1.076 116.712 115.700 -0.108 0.000 2.419 21 S HA 0.003 4.474 4.470 0.000 0.000 0.233 21 S C 2.274 176.652 174.600 -0.370 0.000 1.016 21 S CA 1.397 59.471 58.200 -0.210 0.000 0.974 21 S CB -0.654 62.380 63.200 -0.276 0.000 0.786 21 S HN 0.977 nan 8.310 nan 0.000 0.492 22 A N 1.941 124.557 122.820 -0.340 0.000 1.917 22 A HA -0.195 4.125 4.320 0.000 0.000 0.219 22 A C 2.138 179.577 177.584 -0.242 0.000 1.182 22 A CA 1.463 53.317 52.037 -0.305 0.000 0.633 22 A CB -0.431 18.424 19.000 -0.243 0.000 0.819 22 A HN 0.324 nan 8.150 nan 0.000 0.448 23 E N 0.019 120.109 120.200 -0.183 0.000 2.007 23 E HA -0.168 4.183 4.350 0.000 0.000 0.194 23 E C 2.279 178.830 176.600 -0.080 0.000 0.999 23 E CA 1.229 57.565 56.400 -0.108 0.000 0.811 23 E CB -0.507 29.150 29.700 -0.071 0.000 0.762 23 E HN 0.650 nan 8.360 nan 0.000 0.450 24 R N 0.446 120.920 120.500 -0.042 0.000 2.103 24 R HA -0.115 4.225 4.340 0.000 0.000 0.242 24 R C 2.584 178.907 176.300 0.038 0.000 1.142 24 R CA 1.281 57.446 56.100 0.110 0.000 0.960 24 R CB -0.688 29.776 30.300 0.273 0.000 0.858 24 R HN 0.233 nan 8.270 nan 0.000 0.439 25 I N 1.146 121.439 120.570 -0.462 0.000 2.454 25 I HA -0.244 3.926 4.170 0.000 0.000 0.254 25 I C 2.281 178.207 176.117 -0.318 0.000 1.156 25 I CA 1.193 61.956 61.300 -0.897 0.000 1.433 25 I CB -0.206 37.203 38.000 -0.984 0.000 1.082 25 I HN 0.164 nan 8.210 nan 0.000 0.432 26 K N 0.639 120.937 120.400 -0.169 0.000 2.360 26 K HA -0.168 4.152 4.320 0.000 0.000 0.201 26 K C 1.674 178.276 176.600 0.004 0.000 1.046 26 K CA 0.872 57.119 56.287 -0.067 0.000 0.940 26 K CB -0.029 32.440 32.500 -0.052 0.000 0.748 26 K HN 0.398 nan 8.250 nan 0.000 0.465 27 N N 0.604 119.340 118.700 0.061 0.000 2.081 27 N HA -0.159 4.581 4.740 0.000 0.000 0.191 27 N C 1.524 177.122 175.510 0.146 0.000 1.053 27 N CA 0.926 54.042 53.050 0.111 0.000 0.846 27 N CB -0.677 37.913 38.487 0.171 0.000 1.032 27 N HN 0.083 nan 8.380 nan 0.000 0.431 28 F N 2.120 122.124 119.950 0.090 0.000 2.244 28 F HA -0.263 4.264 4.527 0.000 0.000 0.301 28 F C 0.770 176.576 175.800 0.009 0.000 1.050 28 F CA 1.345 59.399 58.000 0.090 0.000 1.345 28 F CB -0.129 38.955 39.000 0.139 0.000 1.070 28 F HN 0.083 nan 8.300 nan 0.000 0.519 29 K N 0.768 121.209 120.400 0.069 0.000 4.007 29 K HA -0.183 4.138 4.320 0.000 0.000 0.279 29 K C -2.448 174.123 176.600 -0.049 0.000 0.919 29 K CA 0.250 56.523 56.287 -0.024 0.000 0.800 29 K CB -1.096 31.354 32.500 -0.083 0.000 1.572 29 K HN 0.218 nan 8.250 nan 0.000 0.443 30 P HA 0.021 nan 4.420 nan 0.000 0.268 30 P C -0.491 176.847 177.300 0.063 0.000 1.205 30 P CA 0.165 63.400 63.100 0.225 0.000 0.771 30 P CB 0.747 32.608 31.700 0.268 0.000 0.858 31 D N 1.125 121.552 120.400 0.046 0.000 2.388 31 D HA 0.172 4.812 4.640 0.000 0.000 0.208 31 D C 0.446 176.782 176.300 0.059 0.000 1.035 31 D CA 0.628 54.638 54.000 0.016 0.000 0.875 31 D CB 0.079 40.864 40.800 -0.025 0.000 0.984 31 D HN 0.398 nan 8.370 nan 0.000 0.508 32 L N -2.764 118.515 121.223 0.093 0.000 2.710 32 L HA 0.519 4.859 4.340 0.000 0.000 0.260 32 L C -1.749 175.203 176.870 0.137 0.000 0.993 32 L CA -1.084 53.840 54.840 0.140 0.000 0.877 32 L CB 1.795 43.966 42.059 0.187 0.000 1.461 32 L HN -0.316 nan 8.230 nan 0.000 0.413 33 I N 2.187 122.840 120.570 0.139 0.000 2.474 33 I HA 0.510 4.681 4.170 0.000 0.000 0.294 33 I C -0.695 175.494 176.117 0.119 0.000 1.005 33 I CA -0.554 60.794 61.300 0.079 0.000 1.113 33 I CB 2.242 40.229 38.000 -0.021 0.000 1.289 33 I HN 0.459 nan 8.210 nan 0.000 0.436 34 I N 5.261 125.878 120.570 0.078 0.000 2.382 34 I HA 0.492 4.662 4.170 0.000 0.000 0.286 34 I C 0.017 176.121 176.117 -0.021 0.000 1.002 34 I CA -0.476 60.853 61.300 0.049 0.000 1.135 34 I CB 1.795 39.807 38.000 0.020 0.000 1.288 34 I HN 0.602 nan 8.210 nan 0.000 0.448 35 A N 7.821 130.608 122.820 -0.054 0.000 2.292 35 A HA 0.693 5.013 4.320 0.000 0.000 0.319 35 A C -0.368 177.191 177.584 -0.041 0.000 1.206 35 A CA -0.498 51.495 52.037 -0.074 0.000 0.835 35 A CB 0.499 19.415 19.000 -0.140 0.000 1.164 35 A HN 0.703 nan 8.150 nan 0.000 0.505 36 I N 3.314 123.858 120.570 -0.043 0.000 2.322 36 I HA 0.431 4.601 4.170 0.000 0.000 0.292 36 I C 1.232 177.345 176.117 -0.007 0.000 1.060 36 I CA 0.730 62.018 61.300 -0.020 0.000 1.309 36 I CB 0.101 38.094 38.000 -0.011 0.000 1.415 36 I HN 1.084 nan 8.210 nan 0.000 0.492 37 G N 4.686 113.495 108.800 0.015 0.000 2.749 37 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 37 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 37 G C 0.798 175.700 174.900 0.003 0.000 1.364 37 G CA -0.137 44.972 45.100 0.014 0.000 0.888 37 G HN 0.873 nan 8.290 nan 0.000 0.566 38 G N -0.515 108.260 108.800 -0.041 0.000 2.464 38 G HA2 0.321 4.281 3.960 0.000 0.000 0.217 38 G HA3 0.321 4.281 3.960 0.000 0.000 0.217 38 G C 1.887 176.659 174.900 -0.213 0.000 1.138 38 G CA 1.688 46.717 45.100 -0.118 0.000 0.793 38 G HN 1.797 nan 8.290 nan 0.000 0.539 39 G N 1.016 109.723 108.800 -0.155 0.000 2.476 39 G HA2 -0.016 3.944 3.960 0.000 0.000 0.218 39 G HA3 -0.016 3.944 3.960 0.000 0.000 0.218 39 G C 1.702 176.444 174.900 -0.263 0.000 1.164 39 G CA 1.362 46.348 45.100 -0.190 0.000 0.768 39 G HN 0.547 nan 8.290 nan 0.000 0.560 40 G N -0.534 108.169 108.800 -0.162 0.000 2.551 40 G HA2 0.035 3.995 3.960 0.000 0.000 0.216 40 G HA3 0.035 3.995 3.960 0.000 0.000 0.216 40 G C 1.479 176.292 174.900 -0.145 0.000 1.137 40 G CA 0.489 45.487 45.100 -0.170 0.000 0.798 40 G HN 0.317 nan 8.290 nan 0.000 0.536 41 F N 1.478 121.279 119.950 -0.248 0.000 2.084 41 F HA 0.050 4.577 4.527 0.000 0.000 0.296 41 F C 2.473 178.119 175.800 -0.257 0.000 1.111 41 F CA 0.958 58.826 58.000 -0.219 0.000 1.224 41 F CB -0.249 38.631 39.000 -0.201 0.000 0.991 41 F HN 0.059 nan 8.300 nan 0.000 0.471 42 I N 1.337 121.882 120.570 -0.042 0.000 2.113 42 I HA -0.307 3.863 4.170 0.000 0.000 0.242 42 I C -0.441 175.601 176.117 -0.127 0.000 1.064 42 I CA 1.972 63.172 61.300 -0.166 0.000 1.320 42 I CB -1.864 35.744 38.000 -0.655 0.000 1.028 42 I HN 0.160 nan 8.210 nan 0.000 0.406 43 P HA -0.148 nan 4.420 nan 0.000 0.217 43 P C 1.400 178.684 177.300 -0.028 0.000 1.151 43 P CA 1.980 65.051 63.100 -0.049 0.000 0.828 43 P CB -0.008 31.628 31.700 -0.108 0.000 0.788 44 A N 0.819 123.565 122.820 -0.122 0.000 1.883 44 A HA -0.221 4.099 4.320 0.000 0.000 0.217 44 A C 2.539 180.003 177.584 -0.201 0.000 1.186 44 A CA 2.287 54.231 52.037 -0.155 0.000 0.624 44 A CB -1.281 17.539 19.000 -0.300 0.000 0.822 44 A HN 0.067 nan 8.150 nan 0.000 0.444 45 R N 0.281 120.623 120.500 -0.263 0.000 2.091 45 R HA -0.055 4.286 4.340 0.000 0.000 0.238 45 R C 1.774 178.008 176.300 -0.109 0.000 1.136 45 R CA 1.944 57.928 56.100 -0.194 0.000 0.959 45 R CB -0.801 29.474 30.300 -0.041 0.000 0.856 45 R HN 0.571 nan 8.270 nan 0.000 0.437 46 I N 0.160 120.691 120.570 -0.064 0.000 2.142 46 I HA -0.265 3.905 4.170 0.000 0.000 0.240 46 I C 2.206 178.262 176.117 -0.102 0.000 1.078 46 I CA 0.946 62.192 61.300 -0.091 0.000 1.343 46 I CB -0.452 37.529 38.000 -0.032 0.000 1.046 46 I HN 0.240 nan 8.210 nan 0.000 0.405 47 L N 1.467 122.696 121.223 0.010 0.000 2.089 47 L HA -0.289 4.051 4.340 0.000 0.000 0.213 47 L C 2.615 179.475 176.870 -0.017 0.000 1.079 47 L CA 2.025 56.897 54.840 0.053 0.000 0.758 47 L CB -0.960 41.131 42.059 0.053 0.000 0.891 47 L HN 0.317 nan 8.230 nan 0.000 0.433 48 R N -0.924 119.526 120.500 -0.083 0.000 2.073 48 R HA -0.164 4.176 4.340 0.000 0.000 0.234 48 R C 2.125 178.354 176.300 -0.118 0.000 1.134 48 R CA 2.135 58.176 56.100 -0.099 0.000 0.952 48 R CB -0.341 29.885 30.300 -0.123 0.000 0.850 48 R HN 0.319 nan 8.270 nan 0.000 0.433 49 T N 0.586 115.016 114.554 -0.206 0.000 2.721 49 T HA -0.181 4.170 4.350 0.000 0.000 0.268 49 T C 1.222 175.741 174.700 -0.302 0.000 1.038 49 T CA 1.696 63.615 62.100 -0.302 0.000 1.145 49 T CB -0.257 68.330 68.868 -0.468 0.000 0.858 49 T HN 0.192 nan 8.240 nan 0.000 0.459 50 F N 0.367 120.271 119.950 -0.076 0.000 2.512 50 F HA 0.283 4.810 4.527 0.000 0.000 0.296 50 F C 1.825 177.578 175.800 -0.079 0.000 1.110 50 F CA 0.159 58.113 58.000 -0.077 0.000 1.446 50 F CB -0.409 38.529 39.000 -0.103 0.000 1.092 50 F HN 0.111 nan 8.300 nan 0.000 0.554 51 L N -0.306 120.955 121.223 0.064 0.000 2.599 51 L HA 0.019 4.360 4.340 0.000 0.000 0.230 51 L C 0.707 177.573 176.870 -0.005 0.000 1.141 51 L CA 0.026 54.870 54.840 0.007 0.000 0.877 51 L CB -0.397 41.642 42.059 -0.033 0.000 1.009 51 L HN -0.165 nan 8.230 nan 0.000 0.447 52 K N 2.265 122.659 120.400 -0.010 0.000 2.383 52 K HA 0.091 4.411 4.320 0.000 0.000 0.286 52 K C -0.376 176.221 176.600 -0.005 0.000 1.051 52 K CA 0.502 56.778 56.287 -0.019 0.000 0.974 52 K CB 0.291 32.770 32.500 -0.036 0.000 0.968 52 K HN 0.071 nan 8.250 nan 0.000 0.475 53 E N 6.364 126.559 120.200 -0.009 0.000 2.176 53 E HA 0.257 4.607 4.350 0.000 0.000 0.267 53 E C -2.300 174.296 176.600 -0.008 0.000 0.893 53 E CA -2.357 54.040 56.400 -0.005 0.000 0.761 53 E CB 1.251 30.948 29.700 -0.006 0.000 1.133 53 E HN 0.577 nan 8.360 nan 0.000 0.409 54 P HA -0.232 nan 4.420 nan 0.000 0.260 54 P C 0.828 178.123 177.300 -0.008 0.000 1.147 54 P CA 1.502 64.598 63.100 -0.007 0.000 0.758 54 P CB 0.495 32.193 31.700 -0.004 0.000 0.744 55 G N 2.337 111.131 108.800 -0.010 0.000 3.329 55 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 55 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 55 G C 0.058 174.951 174.900 -0.011 0.000 1.358 55 G CA 0.128 45.222 45.100 -0.010 0.000 0.856 55 G HN 0.614 nan 8.290 nan 0.000 0.551 56 V N 5.242 125.149 119.914 -0.011 0.000 2.557 56 V HA 0.319 4.440 4.120 0.000 0.000 0.301 56 V C -0.668 175.417 176.094 -0.014 0.000 1.026 56 V CA -0.241 62.052 62.300 -0.012 0.000 1.137 56 V CB 0.434 32.250 31.823 -0.013 0.000 0.917 56 V HN 0.568 nan 8.190 nan 0.000 0.484 57 P HA 0.042 nan 4.420 nan 0.000 0.267 57 P C -0.033 177.255 177.300 -0.019 0.000 1.200 57 P CA -0.093 62.998 63.100 -0.015 0.000 0.772 57 P CB 0.189 31.883 31.700 -0.010 0.000 0.855 58 T N 3.572 118.110 114.554 -0.027 0.000 2.888 58 T HA 0.139 4.490 4.350 0.000 0.000 0.301 58 T C 0.914 175.593 174.700 -0.035 0.000 1.001 58 T CA -0.343 61.735 62.100 -0.036 0.000 1.147 58 T CB 0.082 68.921 68.868 -0.048 0.000 0.931 58 T HN 0.392 nan 8.240 nan 0.000 0.541 59 I N 2.639 123.189 120.570 -0.034 0.000 2.872 59 I HA 0.058 4.229 4.170 0.000 0.000 0.291 59 I C 0.614 176.705 176.117 -0.044 0.000 1.216 59 I CA -0.232 61.056 61.300 -0.021 0.000 1.424 59 I CB 0.429 38.419 38.000 -0.018 0.000 1.351 59 I HN 0.570 nan 8.210 nan 0.000 0.592 60 R N 7.012 127.505 120.500 -0.012 0.000 2.459 60 R HA 0.579 4.920 4.340 0.000 0.000 0.281 60 R C -0.860 175.362 176.300 -0.131 0.000 1.050 60 R CA -0.553 55.485 56.100 -0.104 0.000 1.055 60 R CB 1.208 31.471 30.300 -0.062 0.000 1.045 60 R HN 0.584 nan 8.270 nan 0.000 0.495 61 I N 3.356 123.720 120.570 -0.344 0.000 2.389 61 I HA 0.284 4.454 4.170 0.000 0.000 0.288 61 I C -1.001 174.845 176.117 -0.452 0.000 0.999 61 I CA -0.557 60.555 61.300 -0.314 0.000 1.129 61 I CB 1.163 38.887 38.000 -0.461 0.000 1.288 61 I HN 0.367 nan 8.210 nan 0.000 0.444 62 F N 4.930 124.806 119.950 -0.123 0.000 2.426 62 F HA 0.609 5.137 4.527 0.000 0.000 0.348 62 F C 0.620 176.357 175.800 -0.104 0.000 1.124 62 F CA -0.619 57.322 58.000 -0.098 0.000 1.008 62 F CB 1.585 40.516 39.000 -0.116 0.000 1.139 62 F HN 0.392 nan 8.300 nan 0.000 0.452 63 A N 5.319 128.195 122.820 0.093 0.000 2.327 63 A HA 0.843 5.164 4.320 0.000 0.000 0.283 63 A C -0.415 177.163 177.584 -0.010 0.000 1.127 63 A CA -0.478 51.615 52.037 0.093 0.000 0.810 63 A CB 0.342 19.469 19.000 0.211 0.000 1.066 63 A HN 0.833 nan 8.150 nan 0.000 0.492 64 I N -0.494 120.041 120.570 -0.057 0.000 2.802 64 I HA 0.658 4.828 4.170 0.000 0.000 0.298 64 I C -1.512 174.611 176.117 0.010 0.000 1.176 64 I CA -1.013 60.215 61.300 -0.121 0.000 1.025 64 I CB 2.007 39.722 38.000 -0.475 0.000 1.243 64 I HN 0.299 nan 8.210 nan 0.000 0.424 65 I N 5.698 126.337 120.570 0.115 0.000 2.433 65 I HA 0.511 4.681 4.170 0.000 0.000 0.292 65 I C -0.759 175.497 176.117 0.233 0.000 1.001 65 I CA -0.714 60.667 61.300 0.135 0.000 1.119 65 I CB 1.796 39.860 38.000 0.108 0.000 1.289 65 I HN 0.616 nan 8.210 nan 0.000 0.438 66 L N 5.033 126.365 121.223 0.181 0.000 2.376 66 L HA 0.475 4.815 4.340 0.000 0.000 0.275 66 L C -0.520 176.374 176.870 0.039 0.000 0.987 66 L CA -0.067 54.883 54.840 0.184 0.000 0.828 66 L CB 1.664 43.873 42.059 0.251 0.000 1.249 66 L HN 0.552 nan 8.230 nan 0.000 0.409 67 S N 5.824 121.503 115.700 -0.035 0.000 2.437 67 S HA 0.605 5.075 4.470 0.000 0.000 0.305 67 S C -0.511 173.852 174.600 -0.396 0.000 1.109 67 S CA -0.502 57.553 58.200 -0.241 0.000 1.099 67 S CB 1.219 64.275 63.200 -0.240 0.000 1.004 67 S HN 0.436 nan 8.310 nan 0.000 0.475 68 L N 4.158 125.095 121.223 -0.477 0.000 2.305 68 L HA 0.560 4.900 4.340 0.000 0.000 0.284 68 L C -1.250 175.331 176.870 -0.482 0.000 1.013 68 L CA -0.674 53.926 54.840 -0.400 0.000 0.819 68 L CB 0.726 42.645 42.059 -0.234 0.000 1.227 68 L HN 0.625 nan 8.230 nan 0.000 0.417 69 Y N 1.190 121.446 120.300 -0.073 0.000 2.587 69 Y HA 0.569 5.119 4.550 0.000 0.000 0.337 69 Y C 0.285 176.156 175.900 -0.049 0.000 1.065 69 Y CA -0.672 57.401 58.100 -0.045 0.000 1.126 69 Y CB 1.998 40.436 38.460 -0.038 0.000 1.279 69 Y HN 0.528 nan 8.280 nan 0.000 0.489 70 E N -0.359 119.936 120.200 0.158 0.000 2.475 70 E HA 0.376 4.726 4.350 0.000 0.000 0.221 70 E C -1.419 175.217 176.600 0.061 0.000 0.793 70 E CA -0.681 55.765 56.400 0.077 0.000 0.922 70 E CB 1.657 31.390 29.700 0.056 0.000 1.778 70 E HN 0.688 nan 8.360 nan 0.000 0.392 85 K N 2.869 123.217 120.400 -0.087 0.000 2.413 85 K HA 0.797 5.117 4.320 0.000 0.000 0.257 85 K C -0.925 175.629 176.600 -0.077 0.000 0.946 85 K CA -0.495 55.774 56.287 -0.031 0.000 0.823 85 K CB 1.883 34.432 32.500 0.082 0.000 1.109 85 K HN 0.913 nan 8.250 nan 0.000 0.427 86 V N 0.745 120.592 119.914 -0.111 0.000 2.612 86 V HA 0.769 4.889 4.120 0.000 0.000 0.301 86 V C -0.501 175.569 176.094 -0.040 0.000 1.046 86 V CA -0.578 61.644 62.300 -0.130 0.000 0.946 86 V CB 1.493 33.224 31.823 -0.154 0.000 1.003 86 V HN 0.742 nan 8.190 nan 0.000 0.459 87 S N 3.221 118.902 115.700 -0.031 0.000 2.776 87 S HA 0.467 4.938 4.470 0.000 0.000 0.284 87 S C -0.238 174.343 174.600 -0.031 0.000 1.160 87 S CA -0.830 57.378 58.200 0.014 0.000 1.051 87 S CB 0.976 64.295 63.200 0.198 0.000 1.037 87 S HN 0.856 nan 8.310 nan 0.000 0.485 88 R N 3.796 124.215 120.500 -0.135 0.000 2.878 88 R HA 0.122 4.462 4.340 0.000 0.000 0.239 88 R C 0.995 177.337 176.300 0.071 0.000 1.515 88 R CA -0.039 55.979 56.100 -0.136 0.000 1.210 88 R CB -0.470 29.535 30.300 -0.491 0.000 1.209 88 R HN 0.630 nan 8.270 nan 0.000 0.610 89 T N 0.991 115.626 114.554 0.135 0.000 2.759 89 T HA -0.175 4.175 4.350 0.000 0.000 0.269 89 T C 0.638 175.429 174.700 0.152 0.000 1.042 89 T CA 1.398 63.575 62.100 0.130 0.000 1.140 89 T CB 0.094 69.033 68.868 0.119 0.000 0.864 89 T HN 0.496 nan 8.240 nan 0.000 0.455 90 Q N -0.840 119.099 119.800 0.233 0.000 2.296 90 Q HA 0.325 4.665 4.340 0.000 0.000 0.254 90 Q C -1.777 174.433 176.000 0.351 0.000 0.936 90 Q CA -0.372 55.559 55.803 0.214 0.000 0.834 90 Q CB 2.469 31.282 28.738 0.123 0.000 1.340 90 Q HN 0.392 nan 8.270 nan 0.000 0.428 91 W N 3.831 125.126 121.300 -0.008 0.000 2.967 91 W HA 0.542 5.202 4.660 0.000 0.000 0.342 91 W C -0.896 175.564 176.519 -0.099 0.000 1.162 91 W CA -0.957 56.364 57.345 -0.040 0.000 1.085 91 W CB 1.255 30.692 29.460 -0.039 0.000 1.460 91 W HN 0.513 nan 8.180 nan 0.000 0.584 92 I N 2.704 123.021 120.570 -0.421 0.000 2.379 92 I HA -0.040 4.130 4.170 0.000 0.000 0.290 92 I C 0.586 176.401 176.117 -0.503 0.000 1.063 92 I CA 0.378 61.379 61.300 -0.498 0.000 1.351 92 I CB 0.366 37.831 38.000 -0.890 0.000 1.410 92 I HN 0.124 nan 8.210 nan 0.000 0.505 93 D N 7.259 127.536 120.400 -0.206 0.000 2.551 93 D HA -0.018 4.622 4.640 0.000 0.000 0.223 93 D C 0.926 177.186 176.300 -0.067 0.000 1.144 93 D CA -0.214 53.734 54.000 -0.087 0.000 1.025 93 D CB 0.277 41.085 40.800 0.013 0.000 1.085 93 D HN 0.429 nan 8.370 nan 0.000 0.506 94 Y N 1.130 121.467 120.300 0.061 0.000 2.173 94 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 94 Y C 2.298 178.220 175.900 0.036 0.000 1.192 94 Y CA 0.913 59.024 58.100 0.018 0.000 1.176 94 Y CB -0.265 38.203 38.460 0.014 0.000 0.969 94 Y HN 0.333 nan 8.280 nan 0.000 0.519 95 E N 0.170 120.486 120.200 0.193 0.000 1.995 95 E HA -0.280 4.070 4.350 0.000 0.000 0.207 95 E C 2.246 178.904 176.600 0.097 0.000 1.016 95 E CA 1.444 57.920 56.400 0.126 0.000 0.865 95 E CB -0.717 29.044 29.700 0.101 0.000 0.797 95 E HN 0.446 nan 8.360 nan 0.000 0.491 96 Q N 0.434 120.282 119.800 0.079 0.000 2.234 96 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 96 Q C 2.104 178.151 176.000 0.079 0.000 0.980 96 Q CA 1.176 57.019 55.803 0.067 0.000 0.869 96 Q CB -0.251 28.520 28.738 0.055 0.000 0.912 96 Q HN 0.330 nan 8.270 nan 0.000 0.436 97 C N 0.796 120.157 119.300 0.102 0.000 2.495 97 C HA 0.132 4.592 4.460 0.000 0.000 0.275 97 C C 0.636 175.710 174.990 0.140 0.000 1.392 97 C CA 0.013 59.117 59.018 0.143 0.000 1.766 97 C CB -0.485 27.384 27.740 0.216 0.000 1.933 97 C HN 0.514 nan 8.230 nan 0.000 0.519 98 K N -0.532 119.938 120.400 0.117 0.000 3.393 98 K HA -0.218 4.102 4.320 0.000 0.000 0.272 98 K C -0.805 175.854 176.600 0.100 0.000 1.004 98 K CA 0.025 56.370 56.287 0.096 0.000 0.764 98 K CB -1.372 31.172 32.500 0.074 0.000 1.373 98 K HN 0.367 nan 8.250 nan 0.000 0.458 99 L N 1.157 122.449 121.223 0.114 0.000 2.313 99 L HA 0.415 4.755 4.340 0.000 0.000 0.283 99 L C -0.698 176.186 176.870 0.025 0.000 1.013 99 L CA -0.156 54.724 54.840 0.065 0.000 0.816 99 L CB 1.623 43.675 42.059 -0.013 0.000 1.236 99 L HN 0.152 nan 8.230 nan 0.000 0.419 100 D N 3.457 123.840 120.400 -0.029 0.000 2.453 100 D HA 0.288 4.928 4.640 0.000 0.000 0.238 100 D C 0.520 176.754 176.300 -0.109 0.000 1.088 100 D CA -0.357 53.597 54.000 -0.076 0.000 0.854 100 D CB 1.062 41.834 40.800 -0.048 0.000 1.076 100 D HN 0.450 nan 8.370 nan 0.000 0.533 101 L N 3.090 124.213 121.223 -0.167 0.000 2.465 101 L HA 0.104 4.444 4.340 0.000 0.000 0.224 101 L C 0.450 177.230 176.870 -0.150 0.000 1.145 101 L CA 0.499 55.242 54.840 -0.163 0.000 0.834 101 L CB -0.348 41.607 42.059 -0.173 0.000 0.944 101 L HN 0.373 nan 8.230 nan 0.000 0.451 102 V N 0.990 120.831 119.914 -0.122 0.000 2.493 102 V HA 0.297 4.418 4.120 0.000 0.000 0.292 102 V C 1.515 177.550 176.094 -0.098 0.000 1.016 102 V CA 0.556 62.796 62.300 -0.100 0.000 1.097 102 V CB -0.178 31.600 31.823 -0.076 0.000 0.947 102 V HN 0.637 nan 8.190 nan 0.000 0.479 103 G N 3.723 112.459 108.800 -0.106 0.000 2.179 103 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 103 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 103 G C 0.173 174.998 174.900 -0.125 0.000 1.010 103 G CA 0.211 45.248 45.100 -0.105 0.000 0.736 103 G HN 0.562 nan 8.290 nan 0.000 0.513 104 K N -0.195 120.113 120.400 -0.155 0.000 2.238 104 K HA 0.408 4.728 4.320 0.000 0.000 0.239 104 K C -0.109 176.358 176.600 -0.222 0.000 0.987 104 K CA -0.911 55.280 56.287 -0.160 0.000 0.857 104 K CB 1.035 33.458 32.500 -0.129 0.000 1.154 104 K HN 0.259 nan 8.250 nan 0.000 0.439 105 N N 0.532 119.106 118.700 -0.210 0.000 2.511 105 N HA 0.228 4.968 4.740 0.000 0.000 0.249 105 N C -0.992 174.556 175.510 0.064 0.000 0.971 105 N CA -0.450 52.442 53.050 -0.263 0.000 0.938 105 N CB 1.427 39.513 38.487 -0.669 0.000 1.131 105 N HN 0.092 nan 8.380 nan 0.000 0.505 106 V N 2.849 122.808 119.914 0.074 0.000 2.439 106 V HA 0.326 4.446 4.120 0.000 0.000 0.282 106 V C -0.103 176.197 176.094 0.343 0.000 1.039 106 V CA -0.715 61.686 62.300 0.169 0.000 0.913 106 V CB 1.337 33.173 31.823 0.022 0.000 0.983 106 V HN 0.445 nan 8.190 nan 0.000 0.460 107 L N 6.659 128.005 121.223 0.204 0.000 2.298 107 L HA 0.592 4.932 4.340 0.000 0.000 0.284 107 L C -0.394 176.513 176.870 0.062 0.000 1.013 107 L CA 0.105 54.946 54.840 0.001 0.000 0.824 107 L CB 0.953 42.942 42.059 -0.118 0.000 1.221 107 L HN 0.525 nan 8.230 nan 0.000 0.418 108 I N 5.859 126.474 120.570 0.075 0.000 2.371 108 I HA 0.359 4.529 4.170 0.000 0.000 0.290 108 I C -0.480 175.646 176.117 0.015 0.000 1.028 108 I CA -0.555 60.777 61.300 0.053 0.000 1.345 108 I CB 1.315 39.348 38.000 0.055 0.000 1.407 108 I HN 0.311 nan 8.210 nan 0.000 0.501 109 V N 5.179 125.080 119.914 -0.021 0.000 2.680 109 V HA 0.576 4.696 4.120 0.000 0.000 0.309 109 V C -0.769 175.247 176.094 -0.129 0.000 1.052 109 V CA -0.452 61.801 62.300 -0.078 0.000 0.908 109 V CB 2.208 33.995 31.823 -0.061 0.000 1.001 109 V HN 0.748 nan 8.190 nan 0.000 0.431 110 D N 0.679 120.952 120.400 -0.211 0.000 2.706 110 D HA 0.209 4.849 4.640 0.000 0.000 0.227 110 D C 0.743 176.866 176.300 -0.295 0.000 1.233 110 D CA -0.350 53.535 54.000 -0.191 0.000 0.768 110 D CB 1.663 42.398 40.800 -0.108 0.000 1.490 110 D HN 0.582 nan 8.370 nan 0.000 0.458 111 E N 1.640 121.665 120.200 -0.292 0.000 2.031 111 E HA -0.089 4.261 4.350 0.000 0.000 0.193 111 E C 0.203 176.583 176.600 -0.366 0.000 0.994 111 E CA 1.053 57.210 56.400 -0.405 0.000 0.800 111 E CB 0.079 29.456 29.700 -0.537 0.000 0.752 111 E HN 0.135 nan 8.360 nan 0.000 0.447 112 V N 1.003 120.781 119.914 -0.227 0.000 2.925 112 V HA 0.286 4.406 4.120 0.000 0.000 0.311 112 V C -1.807 174.258 176.094 -0.047 0.000 1.104 112 V CA -0.821 61.411 62.300 -0.113 0.000 0.954 112 V CB 2.085 33.894 31.823 -0.024 0.000 1.022 112 V HN 0.227 nan 8.190 nan 0.000 0.427 113 D N 3.653 124.049 120.400 -0.007 0.000 2.412 113 D HA 0.287 4.927 4.640 0.000 0.000 0.224 113 D C 0.005 176.334 176.300 0.049 0.000 1.093 113 D CA 0.116 54.144 54.000 0.046 0.000 0.850 113 D CB 1.984 42.852 40.800 0.113 0.000 1.046 113 D HN 0.754 nan 8.370 nan 0.000 0.507 114 D N 1.653 122.086 120.400 0.055 0.000 2.628 114 D HA -0.067 4.574 4.640 0.000 0.000 0.258 114 D C 1.607 177.948 176.300 0.068 0.000 1.165 114 D CA 1.258 55.298 54.000 0.067 0.000 0.991 114 D CB 0.496 41.347 40.800 0.085 0.000 1.104 114 D HN 0.401 nan 8.370 nan 0.000 0.438 115 T N -2.713 111.883 114.554 0.070 0.000 3.044 115 T HA 0.278 4.629 4.350 0.000 0.000 0.260 115 T C 1.206 175.933 174.700 0.045 0.000 1.019 115 T CA 0.417 62.550 62.100 0.056 0.000 0.921 115 T CB 0.321 69.227 68.868 0.063 0.000 1.053 115 T HN 0.308 nan 8.240 nan 0.000 0.533 116 R N -0.312 120.224 120.500 0.059 0.000 3.862 116 R HA -0.258 4.083 4.340 0.000 0.000 0.470 116 R C 1.299 177.649 176.300 0.083 0.000 0.879 116 R CA 1.783 57.921 56.100 0.063 0.000 1.508 116 R CB -2.454 27.863 30.300 0.030 0.000 2.170 116 R HN 0.461 nan 8.270 nan 0.000 0.496 117 T N -0.459 114.148 114.554 0.087 0.000 2.592 117 T HA -0.280 4.070 4.350 0.000 0.000 0.267 117 T C 1.506 176.360 174.700 0.257 0.000 1.060 117 T CA 2.378 64.570 62.100 0.154 0.000 1.167 117 T CB -0.515 68.457 68.868 0.173 0.000 0.863 117 T HN 0.504 nan 8.240 nan 0.000 0.431 118 T N 2.128 116.799 114.554 0.196 0.000 2.607 118 T HA -0.096 4.254 4.350 0.000 0.000 0.267 118 T C 1.961 176.765 174.700 0.175 0.000 1.049 118 T CA 1.331 63.544 62.100 0.189 0.000 1.162 118 T CB -0.574 68.363 68.868 0.115 0.000 0.863 118 T HN 0.133 nan 8.240 nan 0.000 0.424 119 L N 0.122 121.418 121.223 0.121 0.000 2.131 119 L HA -0.036 4.304 4.340 0.000 0.000 0.210 119 L C 2.248 179.146 176.870 0.046 0.000 1.092 119 L CA 1.528 56.418 54.840 0.084 0.000 0.759 119 L CB -0.921 41.191 42.059 0.088 0.000 0.903 119 L HN 0.371 nan 8.230 nan 0.000 0.435 120 H N -1.050 117.984 119.070 -0.060 0.000 2.265 120 H HA -0.265 4.291 4.556 0.000 0.000 0.293 120 H C 2.087 177.261 175.328 -0.255 0.000 1.089 120 H CA 2.330 58.246 56.048 -0.220 0.000 1.244 120 H CB -0.248 29.268 29.762 -0.409 0.000 1.355 120 H HN 0.297 nan 8.280 nan 0.000 0.485 121 Y N -0.255 120.083 120.300 0.063 0.000 2.263 121 Y HA 0.010 4.561 4.550 0.000 0.000 0.292 121 Y C 2.785 178.692 175.900 0.012 0.000 1.130 121 Y CA 0.879 58.990 58.100 0.018 0.000 1.179 121 Y CB -0.819 37.698 38.460 0.095 0.000 0.998 121 Y HN 0.399 nan 8.280 nan 0.000 0.532 122 A N 0.113 123.041 122.820 0.181 0.000 1.883 122 A HA -0.215 4.105 4.320 0.000 0.000 0.217 122 A C 2.209 179.802 177.584 0.014 0.000 1.186 122 A CA 1.904 54.032 52.037 0.152 0.000 0.624 122 A CB -1.135 17.925 19.000 0.100 0.000 0.822 122 A HN 0.413 nan 8.150 nan 0.000 0.444 123 L N 0.076 121.231 121.223 -0.115 0.000 1.976 123 L HA -0.118 4.222 4.340 0.000 0.000 0.209 123 L C 2.610 179.299 176.870 -0.302 0.000 1.071 123 L CA 2.776 57.435 54.840 -0.302 0.000 0.746 123 L CB -1.133 40.761 42.059 -0.274 0.000 0.890 123 L HN 0.429 nan 8.230 nan 0.000 0.432 124 S N -0.557 114.998 115.700 -0.243 0.000 2.404 124 S HA -0.306 4.165 4.470 0.000 0.000 0.230 124 S C 1.965 176.536 174.600 -0.048 0.000 1.046 124 S CA 1.914 60.009 58.200 -0.174 0.000 1.135 124 S CB -0.617 62.475 63.200 -0.181 0.000 1.056 124 S HN 0.624 nan 8.310 nan 0.000 0.426 125 E N 1.089 121.321 120.200 0.052 0.000 2.097 125 E HA -0.128 4.223 4.350 0.000 0.000 0.196 125 E C 2.225 178.950 176.600 0.209 0.000 1.000 125 E CA 1.278 57.749 56.400 0.117 0.000 0.804 125 E CB -0.641 29.142 29.700 0.139 0.000 0.740 125 E HN 0.605 nan 8.360 nan 0.000 0.454 126 L N 0.689 122.026 121.223 0.189 0.000 2.141 126 L HA -0.156 4.185 4.340 0.000 0.000 0.209 126 L C 2.359 179.287 176.870 0.096 0.000 1.094 126 L CA 1.001 55.945 54.840 0.174 0.000 0.763 126 L CB -0.329 41.699 42.059 -0.050 0.000 0.908 126 L HN 0.129 nan 8.230 nan 0.000 0.437 127 E N 0.187 120.338 120.200 -0.083 0.000 2.106 127 E HA -0.203 4.148 4.350 0.000 0.000 0.192 127 E C 2.139 178.802 176.600 0.106 0.000 0.984 127 E CA 0.904 57.339 56.400 0.059 0.000 0.806 127 E CB 0.081 29.763 29.700 -0.031 0.000 0.750 127 E HN 0.450 nan 8.360 nan 0.000 0.458 128 K N 0.867 121.310 120.400 0.072 0.000 2.032 128 K HA -0.172 4.149 4.320 0.000 0.000 0.209 128 K C 1.812 178.460 176.600 0.079 0.000 1.048 128 K CA 1.455 57.780 56.287 0.064 0.000 0.927 128 K CB -0.104 32.425 32.500 0.049 0.000 0.712 128 K HN 0.093 nan 8.250 nan 0.000 0.441 129 D N 0.686 121.163 120.400 0.128 0.000 2.149 129 D HA -0.173 4.468 4.640 0.000 0.000 0.198 129 D C 1.856 178.142 176.300 -0.024 0.000 0.990 129 D CA 1.392 55.448 54.000 0.092 0.000 0.839 129 D CB -0.102 40.838 40.800 0.234 0.000 0.948 129 D HN 0.248 nan 8.370 nan 0.000 0.460 130 A N 1.405 124.260 122.820 0.057 0.000 1.841 130 A HA -0.013 4.307 4.320 0.000 0.000 0.214 130 A C 2.384 179.970 177.584 0.004 0.000 1.195 130 A CA 2.261 54.312 52.037 0.024 0.000 0.611 130 A CB -0.900 18.187 19.000 0.145 0.000 0.835 130 A HN 0.230 nan 8.150 nan 0.000 0.443 131 A N -0.352 122.491 122.820 0.039 0.000 1.859 131 A HA -0.280 4.041 4.320 0.000 0.000 0.218 131 A C 2.080 179.666 177.584 0.003 0.000 1.209 131 A CA 2.062 54.112 52.037 0.023 0.000 0.639 131 A CB -0.818 18.202 19.000 0.034 0.000 0.835 131 A HN 0.578 nan 8.150 nan 0.000 0.450 132 E N -0.576 119.627 120.200 0.005 0.000 2.209 132 E HA -0.262 4.088 4.350 0.000 0.000 0.196 132 E C 2.051 178.639 176.600 -0.019 0.000 0.993 132 E CA 1.573 57.973 56.400 -0.001 0.000 0.819 132 E CB -0.155 29.551 29.700 0.011 0.000 0.745 132 E HN 0.793 nan 8.360 nan 0.000 0.477 133 Q N -0.908 118.863 119.800 -0.049 0.000 2.389 133 Q HA 0.018 4.358 4.340 0.000 0.000 0.204 133 Q C 1.705 177.670 176.000 -0.059 0.000 0.944 133 Q CA 0.669 56.424 55.803 -0.079 0.000 0.908 133 Q CB 0.182 28.815 28.738 -0.175 0.000 1.002 133 Q HN 0.276 nan 8.270 nan 0.000 0.493 134 A N 1.166 123.960 122.820 -0.043 0.000 1.887 134 A HA -0.100 4.220 4.320 0.000 0.000 0.212 134 A C 1.956 179.528 177.584 -0.021 0.000 1.198 134 A CA 1.115 53.133 52.037 -0.033 0.000 0.628 134 A CB -0.345 18.641 19.000 -0.025 0.000 0.847 134 A HN 0.303 nan 8.150 nan 0.000 0.449 135 K N 0.222 120.614 120.400 -0.014 0.000 1.978 135 K HA -0.093 4.227 4.320 0.000 0.000 0.214 135 K C 1.885 178.480 176.600 -0.008 0.000 1.049 135 K CA 1.565 57.848 56.287 -0.007 0.000 0.939 135 K CB -0.469 32.030 32.500 -0.002 0.000 0.721 135 K HN 0.267 nan 8.250 nan 0.000 0.441 136 A N 0.958 123.773 122.820 -0.008 0.000 2.272 136 A HA -0.148 4.172 4.320 0.000 0.000 0.213 136 A C 1.826 179.405 177.584 -0.008 0.000 1.183 136 A CA 1.500 53.534 52.037 -0.005 0.000 0.719 136 A CB -0.450 18.550 19.000 -0.001 0.000 0.771 136 A HN 0.513 nan 8.150 nan 0.000 0.484 137 K N -1.018 119.374 120.400 -0.013 0.000 2.353 137 K HA 0.272 4.592 4.320 0.000 0.000 0.195 137 K C 0.812 177.405 176.600 -0.012 0.000 1.031 137 K CA 0.712 56.990 56.287 -0.015 0.000 1.079 137 K CB -0.078 32.407 32.500 -0.024 0.000 0.857 137 K HN 0.696 nan 8.250 nan 0.000 0.535 138 G N 1.859 110.653 108.800 -0.010 0.000 2.248 138 G HA2 -0.188 3.772 3.960 0.000 0.000 0.252 138 G HA3 -0.188 3.772 3.960 0.000 0.000 0.252 138 G C -0.269 174.625 174.900 -0.010 0.000 1.085 138 G CA 0.303 45.398 45.100 -0.008 0.000 0.845 138 G HN 0.268 nan 8.290 nan 0.000 0.494 139 I N -0.817 119.746 120.570 -0.011 0.000 3.074 139 I HA 0.576 4.746 4.170 0.000 0.000 0.310 139 I C -1.092 175.019 176.117 -0.010 0.000 1.153 139 I CA -1.034 60.258 61.300 -0.013 0.000 0.993 139 I CB 2.503 40.492 38.000 -0.018 0.000 1.237 139 I HN 0.101 nan 8.210 nan 0.000 0.443 140 D N 1.410 121.804 120.400 -0.010 0.000 2.855 140 D HA 0.126 4.767 4.640 0.000 0.000 0.241 140 D C 0.642 176.937 176.300 -0.008 0.000 1.277 140 D CA -0.196 53.800 54.000 -0.007 0.000 0.918 140 D CB 2.180 42.977 40.800 -0.004 0.000 1.462 140 D HN 0.751 nan 8.370 nan 0.000 0.559 141 T N 0.907 115.457 114.554 -0.006 0.000 3.025 141 T HA -0.115 4.235 4.350 0.000 0.000 0.270 141 T C 1.093 175.790 174.700 -0.004 0.000 1.126 141 T CA 0.852 62.948 62.100 -0.007 0.000 1.105 141 T CB 0.231 69.098 68.868 -0.001 0.000 0.884 141 T HN 0.295 nan 8.240 nan 0.000 0.522 142 E N 1.910 122.109 120.200 -0.003 0.000 2.011 142 E HA 0.022 4.372 4.350 0.000 0.000 0.191 142 E C 2.140 178.738 176.600 -0.004 0.000 0.980 142 E CA 1.004 57.403 56.400 -0.002 0.000 0.814 142 E CB -0.458 29.242 29.700 -0.000 0.000 0.775 142 E HN 0.569 nan 8.360 nan 0.000 0.454 143 K N 1.155 121.552 120.400 -0.005 0.000 2.097 143 K HA -0.050 4.271 4.320 0.000 0.000 0.205 143 K C 0.309 176.904 176.600 -0.008 0.000 1.050 143 K CA 1.129 57.412 56.287 -0.006 0.000 0.938 143 K CB 0.175 32.672 32.500 -0.006 0.000 0.718 143 K HN 0.063 nan 8.250 nan 0.000 0.442 144 S N 0.546 116.240 115.700 -0.010 0.000 2.328 144 S HA 0.323 4.793 4.470 0.000 0.000 0.204 144 S C -2.473 172.118 174.600 -0.016 0.000 1.475 144 S CA -1.387 56.805 58.200 -0.014 0.000 1.148 144 S CB 1.573 64.764 63.200 -0.015 0.000 1.077 144 S HN 0.024 nan 8.310 nan 0.000 0.479 145 P HA -0.030 nan 4.420 nan 0.000 0.241 145 P C 1.249 178.533 177.300 -0.026 0.000 1.191 145 P CA 0.436 63.526 63.100 -0.017 0.000 0.771 145 P CB 0.101 31.793 31.700 -0.013 0.000 0.929 146 E N -0.650 119.533 120.200 -0.029 0.000 2.463 146 E HA 0.002 4.352 4.350 0.000 0.000 0.191 146 E C 0.888 177.460 176.600 -0.046 0.000 1.083 146 E CA 0.590 56.967 56.400 -0.038 0.000 0.872 146 E CB -0.330 29.350 29.700 -0.034 0.000 0.966 146 E HN 0.221 nan 8.360 nan 0.000 0.491 147 M N 0.876 120.450 119.600 -0.043 0.000 2.329 147 M HA 0.129 4.609 4.480 0.000 0.000 0.281 147 M C 0.571 176.837 176.300 -0.056 0.000 1.088 147 M CA 0.156 55.427 55.300 -0.049 0.000 1.108 147 M CB 0.235 32.812 32.600 -0.039 0.000 1.657 147 M HN 0.021 nan 8.290 nan 0.000 0.579 148 K N 1.544 121.917 120.400 -0.046 0.000 2.455 148 K HA 0.124 4.444 4.320 0.000 0.000 0.269 148 K C -0.436 176.115 176.600 -0.081 0.000 0.972 148 K CA 0.507 56.769 56.287 -0.042 0.000 0.938 148 K CB -0.041 32.448 32.500 -0.018 0.000 0.931 148 K HN -0.130 nan 8.250 nan 0.000 0.507 149 T N 1.990 116.485 114.554 -0.100 0.000 2.799 149 T HA 0.180 4.531 4.350 0.000 0.000 0.286 149 T C -0.454 174.093 174.700 -0.255 0.000 0.973 149 T CA -0.862 61.097 62.100 -0.235 0.000 1.035 149 T CB 0.438 69.092 68.868 -0.357 0.000 0.932 149 T HN 0.448 nan 8.240 nan 0.000 0.469 150 N N 2.793 121.330 118.700 -0.271 0.000 2.439 150 N HA 0.328 5.069 4.740 0.000 0.000 0.249 150 N C -1.001 174.502 175.510 -0.012 0.000 1.003 150 N CA -0.195 52.791 53.050 -0.107 0.000 0.942 150 N CB 0.748 39.159 38.487 -0.127 0.000 1.115 150 N HN 0.460 nan 8.380 nan 0.000 0.505 151 F N 0.364 120.478 119.950 0.274 0.000 2.399 151 F HA 0.522 5.050 4.527 0.000 0.000 0.334 151 F C 1.362 177.330 175.800 0.281 0.000 1.097 151 F CA -0.444 57.730 58.000 0.291 0.000 1.076 151 F CB 1.610 40.697 39.000 0.145 0.000 1.162 151 F HN 0.301 nan 8.300 nan 0.000 0.495 152 G N 3.163 112.093 108.800 0.218 0.000 2.519 152 G HA2 0.749 4.709 3.960 0.000 0.000 0.307 152 G HA3 0.749 4.709 3.960 0.000 0.000 0.307 152 G C -1.541 173.329 174.900 -0.049 0.000 1.266 152 G CA -0.646 44.301 45.100 -0.256 0.000 0.970 152 G HN 0.549 nan 8.290 nan 0.000 0.481 153 I N 0.422 121.024 120.570 0.052 0.000 2.569 153 I HA 0.530 4.701 4.170 0.000 0.000 0.296 153 I C -1.521 174.657 176.117 0.102 0.000 1.028 153 I CA -0.800 60.547 61.300 0.079 0.000 1.082 153 I CB 2.495 40.591 38.000 0.160 0.000 1.264 153 I HN 0.392 nan 8.210 nan 0.000 0.429 154 F N 7.364 127.232 119.950 -0.137 0.000 2.585 154 F HA 0.668 5.195 4.527 0.000 0.000 0.319 154 F C -1.224 174.479 175.800 -0.162 0.000 1.165 154 F CA -0.967 56.937 58.000 -0.161 0.000 0.949 154 F CB 1.415 40.310 39.000 -0.176 0.000 1.218 154 F HN 0.105 nan 8.300 nan 0.000 0.453 155 V N 5.433 124.963 119.914 -0.641 0.000 2.841 155 V HA 0.482 4.603 4.120 0.000 0.000 0.310 155 V C 0.270 175.960 176.094 -0.673 0.000 1.090 155 V CA -0.875 61.013 62.300 -0.686 0.000 0.930 155 V CB 1.615 33.249 31.823 -0.314 0.000 1.014 155 V HN 0.903 nan 8.190 nan 0.000 0.425 156 L N 1.302 122.142 121.223 -0.638 0.000 2.017 156 L HA 0.117 4.457 4.340 0.000 0.000 0.208 156 L C 0.941 177.697 176.870 -0.189 0.000 1.073 156 L CA 1.600 56.187 54.840 -0.422 0.000 0.745 156 L CB -0.350 41.386 42.059 -0.538 0.000 0.894 156 L HN 0.768 nan 8.230 nan 0.000 0.432 157 H N -1.586 117.379 119.070 -0.175 0.000 2.572 157 H HA 0.315 4.871 4.556 0.000 0.000 0.359 157 H C -1.121 174.117 175.328 -0.151 0.000 1.134 157 H CA -0.944 54.990 56.048 -0.191 0.000 1.187 157 H CB 2.128 31.683 29.762 -0.344 0.000 1.597 157 H HN -0.139 nan 8.280 nan 0.000 0.524 158 D N 2.203 122.621 120.400 0.030 0.000 2.421 158 D HA 0.133 4.774 4.640 0.000 0.000 0.254 158 D C -0.931 175.379 176.300 0.017 0.000 1.238 158 D CA -0.762 53.269 54.000 0.052 0.000 0.919 158 D CB 0.636 41.517 40.800 0.136 0.000 1.152 158 D HN 0.308 nan 8.370 nan 0.000 0.552 159 K N 2.486 122.889 120.400 0.005 0.000 2.412 159 K HA 0.095 4.415 4.320 0.000 0.000 0.281 159 K C 0.272 176.892 176.600 0.033 0.000 1.027 159 K CA -0.110 56.186 56.287 0.015 0.000 0.989 159 K CB 0.625 33.155 32.500 0.050 0.000 0.935 159 K HN 0.485 nan 8.250 nan 0.000 0.475 160 Q N 4.110 123.928 119.800 0.029 0.000 2.390 160 Q HA 0.234 4.574 4.340 0.000 0.000 0.249 160 Q C -0.799 175.217 176.000 0.027 0.000 0.996 160 Q CA -0.533 55.284 55.803 0.025 0.000 0.899 160 Q CB 0.588 29.337 28.738 0.017 0.000 1.216 160 Q HN 0.492 nan 8.270 nan 0.000 0.465 161 K N 0.938 121.354 120.400 0.026 0.000 2.578 161 K HA 0.579 4.900 4.320 0.000 0.000 0.287 161 K C -3.042 173.569 176.600 0.017 0.000 1.010 161 K CA -1.949 54.354 56.287 0.026 0.000 0.889 161 K CB 0.913 33.438 32.500 0.041 0.000 1.514 161 K HN 0.297 nan 8.250 nan 0.000 0.424 162 P HA 0.116 nan 4.420 nan 0.000 0.276 162 P C -0.862 176.441 177.300 0.006 0.000 1.253 162 P CA -0.244 62.859 63.100 0.005 0.000 0.766 162 P CB 0.637 32.340 31.700 0.004 0.000 0.845 163 K N 2.830 123.227 120.400 -0.004 0.000 2.187 163 K HA 0.118 4.438 4.320 0.000 0.000 0.247 163 K C 1.163 177.753 176.600 -0.016 0.000 1.019 163 K CA -0.081 56.202 56.287 -0.007 0.000 0.893 163 K CB 0.861 33.347 32.500 -0.022 0.000 1.025 163 K HN 0.428 nan 8.250 nan 0.000 0.500 164 K N -0.259 120.128 120.400 -0.020 0.000 2.399 164 K HA 0.182 4.502 4.320 0.000 0.000 0.196 164 K C 0.595 177.138 176.600 -0.094 0.000 1.103 164 K CA 0.051 56.319 56.287 -0.033 0.000 0.986 164 K CB 0.989 33.489 32.500 -0.001 0.000 0.952 164 K HN 0.587 nan 8.250 nan 0.000 0.541 165 A N 1.960 124.701 122.820 -0.133 0.000 2.793 165 A HA 0.569 4.889 4.320 0.000 0.000 0.236 165 A C -1.622 175.851 177.584 -0.185 0.000 1.242 165 A CA -0.498 51.350 52.037 -0.315 0.000 0.885 165 A CB 0.937 19.671 19.000 -0.443 0.000 1.436 165 A HN 0.199 nan 8.150 nan 0.000 0.483 166 D N -1.835 118.493 120.400 -0.120 0.000 2.745 166 D HA 0.474 5.114 4.640 0.000 0.000 0.221 166 D C -1.280 175.110 176.300 0.150 0.000 1.237 166 D CA -0.382 53.630 54.000 0.020 0.000 0.781 166 D CB 0.146 40.928 40.800 -0.029 0.000 1.575 166 D HN 0.437 nan 8.370 nan 0.000 0.482 167 L N 0.262 121.500 121.223 0.025 0.000 2.352 167 L HA 0.675 5.015 4.340 0.000 0.000 0.269 167 L C -1.866 174.988 176.870 -0.026 0.000 1.034 167 L CA -2.137 52.696 54.840 -0.012 0.000 0.806 167 L CB 1.077 43.113 42.059 -0.039 0.000 1.244 167 L HN 0.347 nan 8.230 nan 0.000 0.447 168 P HA -0.085 nan 4.420 nan 0.000 0.263 168 P C 0.155 177.443 177.300 -0.019 0.000 1.175 168 P CA 0.096 63.191 63.100 -0.009 0.000 0.761 168 P CB 0.838 32.545 31.700 0.012 0.000 0.794 169 A N 4.347 127.155 122.820 -0.020 0.000 1.933 169 A HA -0.202 4.118 4.320 0.000 0.000 0.218 169 A C 1.978 179.548 177.584 -0.022 0.000 1.175 169 A CA 1.621 53.639 52.037 -0.031 0.000 0.628 169 A CB -0.859 18.127 19.000 -0.024 0.000 0.814 169 A HN 0.699 nan 8.150 nan 0.000 0.444 170 E N -0.184 120.014 120.200 -0.003 0.000 2.265 170 E HA -0.215 4.135 4.350 0.000 0.000 0.196 170 E C 1.817 178.427 176.600 0.018 0.000 0.996 170 E CA 1.476 57.881 56.400 0.008 0.000 0.832 170 E CB -0.434 29.278 29.700 0.021 0.000 0.756 170 E HN 0.730 nan 8.360 nan 0.000 0.491 171 M N 0.157 119.770 119.600 0.022 0.000 2.447 171 M HA 0.057 4.537 4.480 0.000 0.000 0.266 171 M C 1.726 178.026 176.300 0.000 0.000 1.120 171 M CA 0.339 55.666 55.300 0.045 0.000 1.166 171 M CB 0.210 32.862 32.600 0.086 0.000 1.349 171 M HN 0.177 nan 8.290 nan 0.000 0.463 172 L N 1.130 122.310 121.223 -0.072 0.000 2.650 172 L HA 0.108 4.449 4.340 0.000 0.000 0.235 172 L C 0.862 177.651 176.870 -0.134 0.000 1.149 172 L CA 1.155 55.877 54.840 -0.198 0.000 0.887 172 L CB -0.805 41.094 42.059 -0.266 0.000 1.021 172 L HN 0.317 nan 8.230 nan 0.000 0.441 173 N N -1.446 117.214 118.700 -0.066 0.000 2.606 173 N HA 0.003 4.743 4.740 0.000 0.000 0.208 173 N C -0.152 175.337 175.510 -0.036 0.000 1.046 173 N CA 0.013 53.034 53.050 -0.048 0.000 0.891 173 N CB 0.252 38.719 38.487 -0.034 0.000 1.344 173 N HN 0.211 nan 8.380 nan 0.000 0.437 174 D N 1.287 121.672 120.400 -0.025 0.000 2.349 174 D HA 0.009 4.649 4.640 0.000 0.000 0.266 174 D C 0.092 176.344 176.300 -0.079 0.000 1.293 174 D CA 0.169 54.154 54.000 -0.026 0.000 0.926 174 D CB 0.463 41.267 40.800 0.008 0.000 1.090 174 D HN -0.094 nan 8.370 nan 0.000 0.502 175 K N 3.057 123.401 120.400 -0.093 0.000 2.699 175 K HA -0.005 4.315 4.320 0.000 0.000 0.205 175 K C 0.012 176.418 176.600 -0.324 0.000 1.008 175 K CA 0.176 56.356 56.287 -0.179 0.000 1.100 175 K CB -0.177 32.268 32.500 -0.091 0.000 0.878 175 K HN 0.392 nan 8.250 nan 0.000 0.496 176 N N 0.096 118.639 118.700 -0.260 0.000 2.451 176 N HA 0.156 4.896 4.740 0.000 0.000 0.271 176 N C 0.393 175.909 175.510 0.009 0.000 1.410 176 N CA 0.005 52.984 53.050 -0.117 0.000 0.884 176 N CB 0.872 39.437 38.487 0.130 0.000 1.332 176 N HN 0.137 nan 8.380 nan 0.000 0.498 177 R N -1.150 119.153 120.500 -0.329 0.000 2.729 177 R HA 0.119 4.460 4.340 0.000 0.000 0.215 177 R C -0.667 175.579 176.300 -0.090 0.000 0.970 177 R CA -0.102 56.001 56.100 0.005 0.000 1.196 177 R CB 1.153 31.534 30.300 0.135 0.000 1.670 177 R HN 0.040 nan 8.270 nan 0.000 0.575 178 Y N 1.197 121.218 120.300 -0.466 0.000 2.447 178 Y HA 0.438 4.988 4.550 0.000 0.000 0.325 178 Y C -1.551 174.140 175.900 -0.349 0.000 0.976 178 Y CA -1.381 56.574 58.100 -0.243 0.000 1.280 178 Y CB 0.551 38.935 38.460 -0.127 0.000 1.104 178 Y HN -0.198 nan 8.280 nan 0.000 0.486 179 F N 4.748 124.502 119.950 -0.328 0.000 2.411 179 F HA 0.731 5.258 4.527 0.000 0.000 0.352 179 F C 0.089 175.774 175.800 -0.191 0.000 1.123 179 F CA -0.923 56.959 58.000 -0.196 0.000 1.044 179 F CB 1.622 40.541 39.000 -0.135 0.000 1.135 179 F HN 0.583 nan 8.300 nan 0.000 0.461 180 A N 2.466 125.297 122.820 0.018 0.000 2.409 180 A HA 0.722 5.042 4.320 0.000 0.000 0.300 180 A C 0.761 178.434 177.584 0.149 0.000 1.273 180 A CA -0.124 51.929 52.037 0.026 0.000 0.774 180 A CB 0.508 19.483 19.000 -0.040 0.000 1.144 180 A HN 0.957 nan 8.150 nan 0.000 0.472 181 A N 2.609 125.590 122.820 0.268 0.000 1.941 181 A HA -0.191 4.129 4.320 0.000 0.000 0.220 181 A C 1.313 178.970 177.584 0.122 0.000 1.407 181 A CA 2.194 54.370 52.037 0.232 0.000 0.766 181 A CB -0.461 18.693 19.000 0.256 0.000 0.838 181 A HN 0.773 nan 8.150 nan 0.000 0.482 182 K N -0.415 120.061 120.400 0.125 0.000 2.221 182 K HA 0.429 4.749 4.320 0.000 0.000 0.258 182 K C -1.390 175.232 176.600 0.036 0.000 0.944 182 K CA -0.180 56.137 56.287 0.051 0.000 0.823 182 K CB 1.293 33.815 32.500 0.035 0.000 1.113 182 K HN 0.312 nan 8.250 nan 0.000 0.431 183 T N 3.771 118.327 114.554 0.003 0.000 2.811 183 T HA 0.203 4.553 4.350 0.000 0.000 0.309 183 T C 0.115 174.791 174.700 -0.040 0.000 1.005 183 T CA -0.715 61.386 62.100 0.002 0.000 0.955 183 T CB 0.281 69.165 68.868 0.027 0.000 0.970 183 T HN 0.462 nan 8.240 nan 0.000 0.496 184 V N 2.234 122.092 119.914 -0.095 0.000 3.234 184 V HA 0.806 4.926 4.120 0.000 0.000 0.317 184 V C -2.498 173.585 176.094 -0.018 0.000 1.081 184 V CA -2.625 59.612 62.300 -0.104 0.000 1.037 184 V CB 1.255 32.901 31.823 -0.295 0.000 1.148 184 V HN 0.456 nan 8.190 nan 0.000 0.453 185 P HA 0.192 nan 4.420 nan 0.000 0.278 185 P C -0.944 176.427 177.300 0.118 0.000 1.266 185 P CA -0.239 62.898 63.100 0.061 0.000 0.807 185 P CB 0.689 32.414 31.700 0.042 0.000 1.094 186 D N 1.543 121.995 120.400 0.087 0.000 2.367 186 D HA 0.115 4.755 4.640 0.000 0.000 0.255 186 D C -0.205 176.152 176.300 0.095 0.000 1.300 186 D CA 0.676 54.741 54.000 0.107 0.000 0.959 186 D CB -0.224 40.620 40.800 0.073 0.000 1.064 186 D HN 0.224 nan 8.370 nan 0.000 0.509 187 K N 2.191 122.670 120.400 0.132 0.000 2.428 187 K HA 0.297 4.617 4.320 0.000 0.000 0.279 187 K C -0.954 175.640 176.600 -0.010 0.000 1.041 187 K CA -1.005 55.264 56.287 -0.031 0.000 0.887 187 K CB 1.843 34.179 32.500 -0.275 0.000 1.535 187 K HN 0.263 nan 8.250 nan 0.000 0.417 188 W N 2.526 123.628 121.300 -0.331 0.000 2.376 188 W HA 0.370 5.030 4.660 0.000 0.000 0.312 188 W C -1.556 174.664 176.519 -0.500 0.000 1.060 188 W CA -0.321 56.885 57.345 -0.232 0.000 1.221 188 W CB 0.551 29.919 29.460 -0.154 0.000 1.281 188 W HN 0.463 nan 8.180 nan 0.000 0.456 189 Y N 3.809 123.631 120.300 -0.798 0.000 2.328 189 Y HA 0.489 5.040 4.550 0.000 0.000 0.337 189 Y C 0.583 175.930 175.900 -0.921 0.000 1.008 189 Y CA -0.766 56.873 58.100 -0.767 0.000 1.129 189 Y CB 1.286 39.335 38.460 -0.685 0.000 1.185 189 Y HN 0.441 nan 8.280 nan 0.000 0.476 190 A N 4.215 126.706 122.820 -0.548 0.000 2.249 190 A HA 0.568 4.888 4.320 0.000 0.000 0.314 190 A C -1.453 175.925 177.584 -0.344 0.000 1.290 190 A CA -0.566 51.315 52.037 -0.259 0.000 0.893 190 A CB -0.333 18.660 19.000 -0.011 0.000 1.165 190 A HN 0.681 nan 8.150 nan 0.000 0.530 191 Y N 4.200 124.348 120.300 -0.252 0.000 2.304 191 Y HA 0.281 4.832 4.550 0.000 0.000 0.328 191 Y C -1.010 174.274 175.900 -1.027 0.000 1.123 191 Y CA -1.726 55.924 58.100 -0.749 0.000 1.218 191 Y CB 0.580 38.288 38.460 -1.255 0.000 1.207 191 Y HN 0.586 nan 8.280 nan 0.000 0.495 192 P HA -0.288 nan 4.420 nan 0.000 0.222 192 P C 0.825 177.603 177.300 -0.869 0.000 1.157 192 P CA 2.524 64.889 63.100 -1.224 0.000 0.905 192 P CB -0.232 30.416 31.700 -1.753 0.000 0.792 193 W N 0.357 121.475 121.300 -0.304 0.000 3.096 193 W HA 0.172 4.832 4.660 0.000 0.000 0.241 193 W C 1.291 177.832 176.519 0.036 0.000 1.316 193 W CA 0.031 57.390 57.345 0.024 0.000 1.520 193 W CB -1.426 28.119 29.460 0.142 0.000 1.128 193 W HN 0.089 nan 8.180 nan 0.000 0.707 194 E N 0.236 120.345 120.200 -0.151 0.000 2.372 194 E HA 0.018 4.369 4.350 0.000 0.000 0.201 194 E C 0.818 177.440 176.600 0.037 0.000 0.938 194 E CA 0.051 56.473 56.400 0.037 0.000 0.944 194 E CB 0.049 29.777 29.700 0.046 0.000 0.937 194 E HN 0.056 nan 8.360 nan 0.000 0.495 195 S N 0.861 116.507 115.700 -0.089 0.000 2.572 195 S HA 0.013 4.483 4.470 0.000 0.000 0.279 195 S C 1.008 175.643 174.600 0.058 0.000 1.341 195 S CA 0.101 58.301 58.200 0.000 0.000 1.043 195 S CB 0.721 63.818 63.200 -0.171 0.000 0.887 195 S HN 0.273 nan 8.310 nan 0.000 0.516 196 T N 0.259 114.876 114.554 0.106 0.000 3.134 196 T HA 0.292 4.643 4.350 0.000 0.000 0.260 196 T C -0.153 174.605 174.700 0.097 0.000 1.027 196 T CA -0.351 61.805 62.100 0.093 0.000 0.913 196 T CB -0.041 68.876 68.868 0.083 0.000 1.046 196 T HN 0.541 nan 8.240 nan 0.000 0.553 197 D N 0.333 120.811 120.400 0.129 0.000 2.752 197 D HA 0.146 4.787 4.640 0.000 0.000 0.242 197 D C 0.590 176.998 176.300 0.179 0.000 1.295 197 D CA -0.449 53.639 54.000 0.147 0.000 0.846 197 D CB 0.632 41.530 40.800 0.163 0.000 1.454 197 D HN 0.062 nan 8.370 nan 0.000 0.535 198 I N 2.018 122.660 120.570 0.119 0.000 2.248 198 I HA -0.263 3.908 4.170 0.000 0.000 0.248 198 I C 1.928 178.119 176.117 0.123 0.000 1.107 198 I CA 1.595 62.955 61.300 0.099 0.000 1.373 198 I CB 0.179 38.254 38.000 0.125 0.000 1.055 198 I HN 0.279 nan 8.210 nan 0.000 0.418 199 V N 0.462 120.449 119.914 0.121 0.000 2.287 199 V HA -0.324 3.796 4.120 0.000 0.000 0.248 199 V C 2.301 178.454 176.094 0.098 0.000 1.053 199 V CA 2.390 64.750 62.300 0.101 0.000 1.027 199 V CB -1.335 30.546 31.823 0.095 0.000 0.646 199 V HN 0.545 nan 8.190 nan 0.000 0.447 200 F N 0.814 120.758 119.950 -0.010 0.000 2.051 200 F HA -0.192 4.335 4.527 0.000 0.000 0.296 200 F C 2.589 178.303 175.800 -0.144 0.000 1.122 200 F CA 2.266 60.220 58.000 -0.078 0.000 1.201 200 F CB -1.028 37.922 39.000 -0.083 0.000 0.978 200 F HN 0.219 nan 8.300 nan 0.000 0.472 201 H N 0.043 118.834 119.070 -0.466 0.000 2.325 201 H HA -0.191 4.366 4.556 0.000 0.000 0.293 201 H C 1.983 177.052 175.328 -0.431 0.000 1.106 201 H CA 2.446 58.149 56.048 -0.575 0.000 1.247 201 H CB -0.520 29.149 29.762 -0.154 0.000 1.359 201 H HN 0.336 nan 8.280 nan 0.000 0.488 202 T N 0.879 115.409 114.554 -0.039 0.000 2.674 202 T HA -0.133 4.217 4.350 0.000 0.000 0.265 202 T C 2.197 176.822 174.700 -0.126 0.000 1.039 202 T CA 1.275 63.362 62.100 -0.022 0.000 1.150 202 T CB -0.182 68.710 68.868 0.041 0.000 0.864 202 T HN 0.336 nan 8.240 nan 0.000 0.427 203 R N 0.217 120.623 120.500 -0.156 0.000 2.113 203 R HA -0.138 4.202 4.340 0.000 0.000 0.244 203 R C 2.470 178.629 176.300 -0.234 0.000 1.142 203 R CA 1.588 57.599 56.100 -0.149 0.000 0.953 203 R CB -0.294 29.942 30.300 -0.107 0.000 0.860 203 R HN 0.284 nan 8.270 nan 0.000 0.438 204 M N -0.064 119.245 119.600 -0.484 0.000 2.065 204 M HA -0.169 4.311 4.480 0.000 0.000 0.259 204 M C 2.498 178.656 176.300 -0.238 0.000 1.071 204 M CA 1.947 56.939 55.300 -0.513 0.000 1.109 204 M CB -1.416 30.462 32.600 -1.203 0.000 1.313 204 M HN 0.276 nan 8.290 nan 0.000 0.408 205 A N 0.701 123.390 122.820 -0.218 0.000 1.903 205 A HA -0.218 4.102 4.320 0.000 0.000 0.219 205 A C 2.200 179.767 177.584 -0.028 0.000 1.191 205 A CA 2.215 54.214 52.037 -0.064 0.000 0.638 205 A CB -1.176 17.806 19.000 -0.029 0.000 0.823 205 A HN 0.562 nan 8.150 nan 0.000 0.451 206 I N -0.798 119.750 120.570 -0.036 0.000 2.264 206 I HA -0.255 3.916 4.170 0.000 0.000 0.248 206 I C 2.320 178.431 176.117 -0.011 0.000 1.111 206 I CA 1.701 62.997 61.300 -0.008 0.000 1.382 206 I CB -0.560 37.434 38.000 -0.009 0.000 1.060 206 I HN 0.391 nan 8.210 nan 0.000 0.418 207 E N 0.525 120.703 120.200 -0.037 0.000 2.347 207 E HA -0.177 4.174 4.350 0.000 0.000 0.196 207 E C 1.671 178.263 176.600 -0.013 0.000 1.008 207 E CA 0.650 57.034 56.400 -0.026 0.000 0.852 207 E CB 0.076 29.750 29.700 -0.044 0.000 0.783 207 E HN 0.607 nan 8.360 nan 0.000 0.505 208 Q N -0.791 119.003 119.800 -0.010 0.000 2.282 208 Q HA 0.164 4.504 4.340 0.000 0.000 0.206 208 Q C 0.425 176.432 176.000 0.011 0.000 0.878 208 Q CA 0.256 56.057 55.803 -0.003 0.000 0.944 208 Q CB 1.342 30.075 28.738 -0.009 0.000 1.100 208 Q HN 0.235 nan 8.270 nan 0.000 0.509 209 G N 2.427 111.241 108.800 0.025 0.000 2.324 209 G HA2 -0.213 3.747 3.960 0.000 0.000 0.292 209 G HA3 -0.213 3.747 3.960 0.000 0.000 0.292 209 G C -0.172 174.773 174.900 0.074 0.000 1.079 209 G CA 0.014 45.144 45.100 0.049 0.000 1.026 209 G HN 0.301 nan 8.290 nan 0.000 0.506 210 N N -0.055 118.693 118.700 0.081 0.000 2.365 210 N HA 0.213 4.954 4.740 0.000 0.000 0.257 210 N C 0.153 175.747 175.510 0.141 0.000 1.287 210 N CA 0.136 53.256 53.050 0.116 0.000 0.882 210 N CB 0.982 39.517 38.487 0.079 0.000 1.250 210 N HN 0.642 nan 8.380 nan 0.000 0.507 211 D N -0.144 120.338 120.400 0.136 0.000 2.624 211 D HA 0.390 5.030 4.640 0.000 0.000 0.257 211 D C 0.433 176.811 176.300 0.130 0.000 1.167 211 D CA -0.701 53.368 54.000 0.116 0.000 1.086 211 D CB 1.314 42.157 40.800 0.072 0.000 1.210 211 D HN 0.044 nan 8.370 nan 0.000 0.631 212 I N -0.606 119.986 120.570 0.036 0.000 3.003 212 I HA 0.092 4.263 4.170 0.000 0.000 0.294 212 I C -0.071 176.040 176.117 -0.009 0.000 1.237 212 I CA 0.021 61.260 61.300 -0.103 0.000 1.417 212 I CB 0.108 38.042 38.000 -0.110 0.000 1.340 212 I HN 0.425 nan 8.210 nan 0.000 0.594 213 F N 3.161 123.146 119.950 0.058 0.000 2.859 213 F HA 0.639 5.166 4.527 0.000 0.000 0.324 213 F C -0.432 175.390 175.800 0.036 0.000 1.158 213 F CA -0.772 57.254 58.000 0.043 0.000 1.147 213 F CB -0.453 38.573 39.000 0.043 0.000 1.137 213 F HN 0.201 nan 8.300 nan 0.000 0.516 214 I N 3.182 123.672 120.570 -0.134 0.000 2.644 214 I HA 0.400 4.570 4.170 0.000 0.000 0.291 214 I C -2.461 173.620 176.117 -0.060 0.000 1.180 214 I CA -1.868 59.399 61.300 -0.056 0.000 1.040 214 I CB 2.858 40.790 38.000 -0.113 0.000 1.255 214 I HN -0.190 nan 8.210 nan 0.000 0.422 215 P HA 0.366 nan 4.420 nan 0.000 0.297 215 P C -0.262 177.036 177.300 -0.003 0.000 1.307 215 P CA -0.374 62.723 63.100 -0.005 0.000 0.773 215 P CB 1.127 32.833 31.700 0.010 0.000 1.265 216 E N -0.403 119.798 120.200 0.002 0.000 3.876 216 E HA 0.029 4.379 4.350 0.000 0.000 0.398 216 E C 0.278 176.884 176.600 0.011 0.000 1.531 216 E CA 0.233 56.636 56.400 0.006 0.000 2.239 216 E CB 0.124 29.827 29.700 0.005 0.000 1.198 216 E HN 0.429 nan 8.360 nan 0.000 0.720 217 Q N 0.000 119.808 119.800 0.013 0.000 2.315 217 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 217 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 217 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 217 Q HN 0.000 nan 8.270 nan 0.000 0.481